900 NMR Facility News Canadian NMR News >>>

Cover article in Chemistry - A European Journal (July 16/18) 268) Shoushun Chen, Bryan Lucier, Mansheng Chen, Victor Terskikh, Yining Huang "Probing Calcium-Based Metal-Organic Frameworks via Natural Abundance 43Ca Solid-State NMR," Chemistry - A European Journal 24 (2018) 8732-8736. (Cover Article) https://doi.org/10.1002/chem.201802164

June 21, 2018, Volume 24, Issue 35

About the Cover: Calcium-based metal-organic frameworks (MOFs) are low cost and have bio-compatible metal centers, but the Ca local environment is often poorly understood. Although very challenging due to 0.135 % natural abundance, 43Ca solid-state NMR at a high magnetic field of 21.1 T can probe the local structure of the Ca center in MOFs, investigate the presence of guests, and monitor phase changes. The cover features three phases of Ca-BDC and their unique 43Ca NMR spectra: as-made (red), empty activated (blue), and hydrated (orange). More information can be found in the Communication by Y. Huang et al.

This article features results obtained using the 21.1 T solid- state NMR spectrometer at the National Ultrahigh-Field NMR Facility for Solids (Ottawa, ON). If you are interested in using this spectrometer in your research please contact the Facility manager.

Cover article in Accounts of Chemical Research (Feb 20/18) Bryan E.G. Lucier, Shoushun Chen, Yining Huang "Characterization of MetalOrganic Frameworks: Unlocking the Potential of Solid-State NMR," Accounts of Chemical Research 51 (2018) 319330. (Cover Article) http://dx.doi.org/10.1021/acs.accounts.7b00357

February 20, 2018, Volume 51, Issue 2

About the Cover: The local structures, specific molecular-level features, and guest behaviors underpinning desirable properties and applications of metalorganic frameworks are often poorly understood or unknown. Solid-state nuclear magnetic resonance is a powerful tool for MOF characterization that can be used to interrogate the metal center, target linker molecules, and probe guest locations and dynamics.

This article features results obtained using the 21.1 T solid- state NMR spectrometer at the National Ultrahigh-Field NMR Facility for Solids (Ottawa, ON). If you are interested in using this spectrometer in your research please contact the Facility manager.

New 900 publications (Dec 30/17)

258) Bryan E.G. Lucier, Shoushun Chen, Yining Huang "Characterization of MetalOrganic Frameworks: Unlocking the Potential of Solid-State NMR," Accounts of Chemical Research (2018) online. http://dx.doi.org/10.1021/acs.accounts.7b00357

257) Bryan E.G. Lucier, Yue Zhang, Yining Huang "Complete multinuclear solid-state NMR of metal-organic frameworks: The case of a-Mg-formate," Concepts in Magnetic Resonance Part A (2018) online. http://dx.doi.org/10.1002/cmr.a.21410

256) Kevin M.N. Burgess, Cory M. Widdifield, Yang Xu, César Leroy, David L. Bryce "Structural insights from 59Co solid-state NMR experiments on organocobalt(I) catalysts," ChemPhysChem 18 (2018) online. http://dx.doi.org/10.1002/cphc.201700990

255) Christian Ziegler, Teresa Dennenwaldt, Daniel Weber, Viola Duppel, Claudia Kamella, Filip Podjaski, Brian Tuffy, Igor Moudrakovski, Christina Scheu, Bettina V. Lotsch "Functional Engineering of Perovskite Nanosheets: Impact of Lead Substitution on Exfoliation in the Solid Solution RbCa2xPbxNb3O10," Zeitschrift für anorganische und allgemeine Chemie 643 (2017) 16681680. http://dx.doi.org/10.1002/zaac.201700269

For a complete list of research publications enabled by the 900 NMR Facility (complete list).

New 900 publications (Aug 4/17)

253) Peter Werhun and David L. Bryce, "Structural and Crystallographic Information from 61Ni Solid-State NMR Spectroscopy: Diamagnetic Nickel Compounds," Inorganic Chemistry 56 (2017) online. http://dx.doi.org/10.1021/acs.inorgchem.7b01536

252) Yin Gao, Yizhe Dai, and Gang Wu "Solid-State 15N and 17O NMR Studies of S-Nitrosothiols," Journal of Physical Chemistry B 121 (2017) online. http://dx.doi.org/10.1021/acs.jpcb.7b05685

For a complete list of research publications enabled by the 900 NMR Facility (complete list).

Forty under 40 list (June 15/17)



Congratulations to Rouhollah Alizadeh, the University of Ottawa alumnus (PhD 2010) and the 900 NMR Facility user, on making the Ottawa Business Journal and Ottawa Chamber of Commerces list of 40 accomplished persons under 40 years of age Forty Under 40 list

Ottawa Business Journal: Forty Under 40 recipients citys best and brightest

900 NMR Facility users contribute to development and applications of state-of-the-art solid-state NMR methodology (Jan 11/17)

Four publications by the 900 NMR Facility users were selected for a special joint virtual issue of Analytical Chemistry (ACS) and the Journal of Physical Chemistry (ACS) "NMR Developments and Applications". These four papers are among few "selected as recent examples of innovative methods and interesting applications of solution and solid-state NMR spectroscopy".



http://pubs.acs.org/page/vi/nmrdevelopments

Congratulations to all the authors involved and to the NMR Faciliy staff and stakeholders with this well-deserved recognition by peers.

234) Nicole E. De Almeida, Kristopher J. Harris, Ago Samoson, and Gillian R. Goward, "1H1H Double Quantum NMR Investigation of Proton Dynamics in Solid Acids," Journal of Physical Chemistry C 120 (2016) 1996119969. http://dx.doi.org/10.1021/acs.jpcc.6b04394

239) Aaron Tang, Xianqi Kong, Victor Terskikh, Gang Wu, "Solid-State 17O NMR of Unstable Acyl-Enzyme Intermediates: A Direct Probe of Hydrogen Bonding Interactions in the Oxyanion Hole of Serine Proteasess," Journal of Physical Chemistry B 120 (2016) 1114211150. http://dx.doi.org/10.1021/acs.jpcb.6b08798

208) Vladimir K. Michaelis, Eric G. Keeler, Ta-Chung Ong, Kimberley N. Craigen, Susanne A. Penzel, John E.C. Wren, Scott Kroeker, and Robert G. Griffin, "Structural Insights into Bound Water in Crystalline Amino Acids: Experimental and Theoretical 17O NMR," Journal of Physical Chemistry B 119 (2015) 8024-8036. http://dx.doi.org/10.1021/acs.jpcb.5b04647

185) Peng He, Bryan Lucier, Victor Terskikh, Qi Shi, Jinxiang Dong, Yueying Chu, Anmin Zheng, Andre Sutrisno, Yining Huang, "Spies Within Metal Organic Frameworks: Investigating Metal Centers Using Solid-State NMR," Journal of Physical Chemistry C 118 (2014) 23728-23744. (Cover Article) http://dx.doi.org/10.1021/jp5063868

For other research publications enabled by the 900 NMR Facility (complete list).



Solid State Nuclear Magnetic Resonance (Dec 28/16)



Congratulations to David Bryce, chair of the 900 NMR Facility Steering Committee, appoined as a new Editor-in-Chief of Solid State Nuclear Magnetic Resonance.

http://www.sciencedirect.com/science/article/pii/S0926204016301369

Solid State Nuclear Magnetic Resonance (Dec 22/16)



Congratulations to the 900 NMR Facility users who published some of the most cited and the most downloaded articles in Solid State Nuclear Magnetic Resonance

Most cited articles

since 2011

F.A. Perras, C.M. Widdifield, and D.L. Bryce, "QUEST - QUadrupolar Exact SofTware: a fast graphical program for the exact simulation of NMR and NQR spectra for quadrupolar nuclei," Solid State Nuclear Magnetic Resonance 45-46 (2012) 36-44. http://dx.doi.org/10.1016/j.ssnmr.2012.05.002

A. Sutrisno and Y. Huang, "Solid-state NMR: a Powerful tool for Characterization of Metal-organic Frameworks," Solid State Nuclear Magnetic Resonance 49-50 (2013) 1-11. (Review) http://dx.doi.org/10.1016/j.ssnmr.2012.09.003

F.A. Perras, J. Viger-Gravel, K.M.N. Burgess, D.L. Bryce, "Signal Enhancement in Solid-State NMR of Quadrupolar Nuclei," Solid State Nuclear Magnetic Resonance 51-52 (2013) 1-15. (Review) http://dx.doi.org/10.1016/j.ssnmr.2012.11.002

L.A. O'Dell, "The WURST kind of pulses in solid-state NMR," Solid State Nuclear Magnetic Resonance 55-56 (2013) 28-41. (Review) http://dx.doi.org/10.1016/j.ssnmr.2013.10.003

Most downloaded articles

in the last 90 days

A. Sutrisno and Y. Huang, "Solid-state NMR: a Powerful tool for Characterization of Metal-organic Frameworks," Solid State Nuclear Magnetic Resonance 49-50 (2013) 1-11. (Review) http://dx.doi.org/10.1016/j.ssnmr.2012.09.003

G. Wu, "Solid-State 17O NMR studies of organic and biological molecules: Recent advances and future directions," Solid State Nuclear Magnetic Resonance 73 (2016) 114. (Review) http://dx.doi.org/10.1016/j.ssnmr.2015.11.001

New 900 publications (Dec 22/16)

241) Libor Kobera, Scott A. Southern, Jamie M. Frost, David L. Bryce, "Multinuclear Solid-State Magnetic Resonance Study of Oxo-Bridged Diniobium and Quadruply-Bonded Dimolybdenum Carboxylate Clusters," Solid State Nuclear Magnetic Resonance (2016) online. http://dx.doi.org/10.1016/j.ssnmr.2016.12.001

240) Xianqi Kong, Andreas Brinkmann, Victor Terskikh, Roderick E. Wasylishen, Guy M. Bernard, Zhuang Duan, Qichao Wu, Gang Wu, "Proton Probability Distribution in the O···H···O Low-Barrier Hydrogen Bond: A Combined Solid-State NMR and Quantum Chemical Computational Study of Dibenzoylmethane and Curcumin," Journal of Physical Chemistry B 120 (2016) 1169211704. http://dx.doi.org/10.1021/acs.jpcb.6b08091

For other research publications enabled by the 900 NMR Facility (complete list).

New 900 publications (Nov 29/16)



240) Xianqi Kong, Andreas Brinkmann, Victor Terskikh, Roderick E. Wasylishen, Guy M. Bernard, Zhuang Duan, Qichao Wu, Gang Wu, "Proton Probability Distribution in the O···H···O Low-Barrier Hydrogen Bond: A Combined Solid-State NMR and Quantum Chemical Computational Study of Dibenzoylmethane and Curcumin," Journal of Physical Chemistry B 120 (2016) online.

239) Aaron Tang, Xianqi Kong, Victor Terskikh, Gang Wu, "Solid-State 17O NMR of Unstable Acyl-Enzyme Intermediates: A Direct Probe of Hydrogen Bonding Interactions in the Oxyanion Hole of Serine Proteasess," Journal of Physical Chemistry B 120 (2016) online. http://dx.doi.org/10.1021/acs.jpcb.6b08798

238) Thomas Bräuniger, Burkhard Groh, Igor L. Moudrakovski, and Sylvio Indris "Local Electronic Structure in gamma-LiAlO2 Studied by Single-Crystal 27Al NMR and DFT Calculations," Journal of Physical Chemistry A 120 (2016) 78397846. http://dx.doi.org/10.1021/acs.jpca.6b07286

For other research publications enabled by the 900 NMR Facility (complete list).

Cover article in Chemistry - A European Journal (June 8/16) Libor Kobera, Scott A. Southern, Gyandshwar Kumar Rao, Darrin S. Richeson and David L. Bryce, "New Experimental Insight into the Nature of Metal-Metal Bonds in Digallium Compounds: J Coupling between Quadrupolar Nuclei," Chemistry - A European Journal 22 (2016) online. (Cover Article) http://dx.doi.org/10.1002/chem.201600999

Direct insight into the elusive nature of multiple bonding between gallium atoms in molecular solids is obtained with ultrahigh-field two-dimensional 71Ga NMR spectroscopy. The galliumgallium J couplings offer a novel perspective on the electronic structure of these bonds, and the intriguing results are discussed in the context of analogous data for carbon-carbon and boron-boron spin pairs.

This article features results obtained using the 21.1 T solid- state NMR spectrometer at the National Ultrahigh-Field NMR Facility for Solids (Ottawa, ON). If you are interested in using this spectrometer in your research please contact the Facility manager.

900 Theses Defenses (April 20/16)



Stanislav Veinberg (University of Windsor) April 20, 2016

Supervisor: Prof. Robert Schurko

Ph.D. Chemistry: "Natural Abundance 14N and 15N Solid-State NMR Studies of Organic, Biological, and Pharmaceutical Systems"





Cover article in the Journal of Physical Chemistry C (Feb 20/16) 222) Julia Langer, Danielle L. Smiley, Alex D. Bain, Gillian R. Goward, and Martin Wilkening, "An Unexpected Pathway - 6Li Exchange NMR Points to Vacancy Driven Out-of-Plane Li Ion Hopping in Crystalline Li2SnO3," Journal of Physical Chemistry C 120 (2016) 3130-3138. (Cover Article)

http://dx.doi.org/10.1021/acs.jpcc.5b09894

February 18, 2016, Volume 120, Issue 6

About the Cover: Li ion hopping in Li2SnO3: insights from high-resolution 2D 6Li NMR. Polycrystalline Li2SnO3 served as one of the very rare diamagnetic model systems to study extremely slow Li ion hopping among several magnetically inequivalent sites Li(i), i = 1, 2, 3. Taking advantage of 6Li high-resolution nuclear magnetic resonance (NMR) helped us to take a look at some mechanistic details by resolving ion dynamics in the oxide from a site-specific point of view. Surprisingly, 2D NMR suggests that Li ion exchange perpendicular to the ab-plane, that is, jumps from Li(3) towards Li(1) and Li(2) and vice versa, is more preferred than hopping in the pure Li layer in Li2SnO3 solely involving Li(1) and Li(2). Variable-temperature 1D NMR experiments supported this unexpected exchange process.

This cover article features results obtained using the 21.1 T solid- state NMR spectrometer at the National Ultrahigh-Field NMR Facility for Solids (Ottawa, ON). If you are interested in using this spectrometer in your research please contact the Facility manager.

900 Theses Defenses (Jan 28/16)



Alexandra Faucher (University of Alberta) January 7, 2016

Supervisor: Prof. Roderick Wasylishen (Alberta)

Ph.D. Chemistry: "NMR Spectroscopy of Exotic Quadrupolar Nuclei in Solids"



New 900 publications (Jan 19/16)



223) Sherif Nour, Cory M. Widdifield, Libor Kobera, Kevin M.N. Burgess, Dylan Errulat, Victor V. Terskikh, and David L. Bryce, "Oxygen-17 NMR Spectroscopy of Water Molecules in Solid Hydrates," Canadian Journal of Chemistry 94 (2016) online.

222) Julia Langer, Danielle L. Smiley, Alex D. Bain, Gillian R. Goward, and Martin Wilkening, "An Unexpected Pathway - 6Li Exchange NMR Points to Vacancy Driven Out-of-Plane Li Ion Hopping in Crystalline Li2SnO3," Journal of Physical Chemistry C 120 (2016) online. http://dx.doi.org/10.1021/acs.jpcc.5b09894

221) Thomas Bräuniger, Andreas J. Hofmann, Igor L. Moudrakovski, Constantin Hoch, Wolfgang Schnick, "A 45Sc-NMR and DFT calculation study of crystalline scandium compounds," Solid State Sciences 51 (2016) 1–7. http://dx.doi.org/10.1016/j.solidstatesciences.2015.11.002

For other research publications enabled by the 900 NMR Facility (complete list).

Frontispiece article in Chemistry - A European Journal (Sept 24/15) Jun Xu, Bryan E.G. Lucier, Regina Sinelnikov, Victor V. Terskikh, Viktor N. Staroverov, Yining Huang, "Monitoring and Understanding the Paraelectric –Ferroelectric Phase Transition in the Metal–Organic Framework [NH4][M(HCOO)3] by Solid-State NMR Spectroscopy," Chemistry - A European Journal 21 (2015) 14348–14361. (Frontispiece Article) http://dx.doi.org/10.1002/chem.201501954

Solid-State NMR Spectroscopy The [NH4][M(HCOO)3] (M=Mg, Zn) metal–organic framework (MOF) undergoes a paraelectric/ferroelectric phase transition below room temperature. In situ variable temperature 25Mg, 67Zn, 14N, and 13C solid-state NMR (SSNMR) experiments permit detailed investigation of the phase transition and temperature-induced changes within each phase. Pronounced changes in 25Mg and 67Zn NMR parameters are linked to subtle changes in the local metal environment, whereas 14N and 13C SSNMR experiments confirm that NH4+ framework hydrogen bonding plays an important role in the phase transition. This approach gave new physical insights and should prove to be useful for investigating electric phenomena in a wide variety of MOFs.

This article features results obtained using the 21.1 T solid- state NMR spectrometer at the National Ultrahigh-Field NMR Facility for Solids (Ottawa, ON). If you are interested in using this spectrometer in your research please contact the Facility manager.

Steering Committee Meeting (June 16/15)

the Facility Steering Committee meeting took place June 16, 2015 during the CSC 2015 Conference in Ottawa.

Ten most cited 900 publications (April 20/15, via Scopus)

33) David L. Bryce, Elijah B. Bultz, and Dominic Aebi, "Calcium-43 Chemical Shift Tensors as Probes of Calcium Binding Environments. Insight into the Structure of the Vaterite CaCO3 Polymorph by 43Ca Solid-State NMR Spectroscopy," Journal of the American Chemical Society 130 (2008) 92829292. http://dx.doi.org/10.1021/ja8017253

37) Hiyam Hamaed, Jenna M. Pawlowski, Benjamin F.T. Cooper, Riqiang Fu, S. Holger Eichhorn, and Robert W. Schurko, "Application of Solid-State 35Cl NMR to the Structural Characterization of Hydrochloride Pharmaceuticals and their Polymorphs," Journal of the American Chemical Society 130 (2008) 1105611065. http://dx.doi.org/10.1021/ja802486q

30) Darren H. Brouwer, "NMR Crystallography of Zeolites: Refinement of an NMR-Solved Crystal Structure Using ab Initio Calculations of 29Si Chemical Shift Tensors," Journal of the American Chemical Society 130 (2008) 63066307. http://dx.doi.org/10.1021/ja800227f

28) Ramsey Ida and Gang Wu , "Direct NMR Detection of Alkali Metal Ions Bound to G-Quadruplex DNA," Journal of the American Chemical Society 130 (2008) 3590-3602. http://dx.doi.org/10.1021/ja709975z

21) Gang Wu, "Solid-State 17O NMR Studies of Organic and Biological Molecules," Progress in Nuclear Magnetic Resonance Spectroscopy 52 (2008) 118-169. (Invited Review) http://dx.doi.org/10.1016/j.pnmrs.2007.07.004

64) Peter J. Pallister, Igor L. Moudrakovski and John A. Ripmeester, "25Mg ultra-high field solid state NMR spectroscopy and first principles calculations of magnesium compounds," Physical Chemistry Chemical Physics 11 (2009) 11487-11500. http://dx.doi.org/10.1039/b916076k

35) Darren H. Brouwer, "A structure refinement strategy for NMR crystallography: An improved structure of silica-ZSM-12 zeolite from 29Si chemical shift tensors," Journal of Magnetic Resonance 194 (2008) 136-146. http://dx.doi.org/10.1016/j.jmr.2008.06.020

45) Aaron J. Rossini, Ryan W. Mills, Graham A. Briscoe, Erin L. Norton, Stephen J. Geier, Ivan Hung, Shaohui Zheng, Jochen Autschbach, and Robert W. Schurko, "Solid-State Chlorine NMR of Group IV Transition Metal Organometallic Complexes," Journal of the American Chemical Society 131 (2009) 33173330. http://dx.doi.org/10.1021/ja808390a

8) David L. Bryce and Elijah B. Bultz, "Alkaline Earth Chloride Hydrates: 35Cl, 37Cl Chlorine Quadrupolar and Chemical Shift Tensors by Solid-State NMR Spectroscopy and Plane Wave Pseudopotential Calculations," Chemistry - A European Journal 13 (2007) 4786-4796. http://dx.doi.org/10.1002/chem.200700056

54) Cory M. Widdifield and David L. Bryce, "Crystallographic Structure Refinement with Quadrupolar Nuclei: a Combined Solid-State NMR and GIPAW DFT Example Using MgBr2," Physical Chemistry Chemical Physics 11 (2009) 7120-7122. http://dx.doi.org/10.1039/b911448n

For other research publications enabled by the 900 NMR Facility (complete list).

New 900 publications (April 15/15)



204) Lu Zhang and Yining Huang, "An investigation into the crystallization of low-silica X zeolite," Journal of Porous Materials (2015) online. http://dx.doi.org/10.1007/s10934-015-9957-1

203) Roberta L. Flemming, Victor Terskikh and Eric Ye, "Aluminum environments in synthetic Ca-Tschermak clinopyroxene (CaAlAlSiO6) from Rietveld refinement, 27Al NMR and first-principles calculations," American Mineralogist (2015) accepted.

202) Jun Xu, Victor Terskikh, Yueying Chu, Anmin Zheng, and Yining Huang, "Mapping out Chemically Similar, Crystallographically Non-equivalent Hydrogen Sites in Metal–Organic Frameworks by 1H Solid-state NMR Spectroscopy," Chemistry of Materials 27 (2015) online. http://dx.doi.org/10.1021/acs.chemmater.5b00360

201) Daniel Rettenwander, Julia Langer, Walter Schmidt, Christian Arrer, Kristopher J. Harris, Victor Terskikh, Gillian R. Goward, Martin Wilkening, and Georg Amthauer, "On the Site Occupation of Ga and Al in Stabilized Cubic Li7-3(x+y)GaxAlyLa3Zr2O12 Garnets as Deduced from 27Al and 71Ga MAS NMR at Ultrahigh Magnetic Fields," Chemistry of Materials 27 (2015) online. http://dx.doi.org/10.1021/acs.chemmater.5b00684

200 ) Carl P. Romao, Frédéric A. Perras, Ulrike Werner-Zwanziger, Joey A. Lussier, Kimberly J. Miller, Courtney M. Calahoo, Josef W. Zwanziger, Mario Bieringer, Bojan A. Marinkovic, David L. Bryce, and Mary A. White, "Zero Thermal Expansion in ZrMgMo3O12: NMR Crystallography Reveals Origins of Thermoelastic Properties," Chemistry of Materials 27 (2015) 2633–2646. http://dx.doi.org/10.1021/acs.chemmater.5b00429

For other research publications enabled by the 900 NMR Facility (complete list).

New 900 publications (March 12/15)



199) Cory M. Widdifield, Frederic A. Perras, and David L. Bryce, "Solid-State 185/187Re NMR and GIPAW DFT Study of Perrhenates and Re2(CO)10: chemical shift anisotropy, NMR crystallography, and a metal-metal bond," Physical Chemistry Chemical Physics 17 (2015) online. http://dx.doi.org/10.1039/c5cp00602c

198) Xianqi Kong, Victor Terskikh, Abouzar Toubaei, and Gang Wu, "A Solid-State 17O NMR Study of Platinum-Carboxylate Complexes: Carboplatin and Oxaliplatin," Canadian Journal of Chemistry 93 (2015) accepted. http://dx.doi.org/10.1139/cjc-2015-0019

197) Alexandra Faucher, Victor V. Terskikh, Roderick E. Wasylishen, "Assessing Distortion of the AF6 (A = As, Sb) Octahedra in Solid Hexafluorometallates(V) via NMR Spectroscopy," Canadian Journal of Chemistry 93 (2015) accepted. http://dx.doi.org/10.1139/cjc-2015-0082

196) Xianqi Kong, Victor V. Terskikh, Rahul L. Khade, Liu Yang, Amber Rorick, Yong Zhang, Peng He, Yining Huang and Gang Wu, "Solid-State 17O NMR Spectroscopy of Paramagnetic Coordination Compounds," Angewandte Chemie International Edition (2015) online. http://dx.doi.org/10.1002/anie.201409888

For other research publications enabled by the 900 NMR Facility (complete list).

the 900 NMR Facility update (Feb 1/15)



Dear colleagues,



I am writing to you with some news in regards to the National Ultrahigh-Field NMR Facility for Solids. Following national media coverage as well as many support letters from the community, the National Research Council Canada has generously contributed an in-kind lease of space to house the NMR facility for 18 months. While NSERC and CFI have not provided any new funds, I am very pleased to report that, through membership contributions of eight major user universities, we have been able to avert the planned shutdown. The Facility Steering Committee has put in place a business plan so that the NMR Facility will be able to operate through to March, 2016. Bruker Canada continues to be an essential partner in this national research infrastructure project.



The Steering Committee continues to actively explore more sustainable funding solutions through dialogue with NSERC and CFI. I have had conversations with the presidents of both organizations and they are aware of our situation. The Facility will also continue to work to attract additional user fees from industrial and academic clients, both nationally and internationally. User fees have been increased to reflect the new reality and these are posted on the facility website at http://nmr900.ca/rates_e.html



On behalf of the Facility Steering Committee I would like to thank all of you for your support in these difficult circumstances, and I'm sure we will see many of you using the 900 in the coming year. Please do not hesitate to contact the members of the Facility Steering Committee with your ideas and suggestions on how we can best serve the Canadian NMR community.



Sincerely,



David Bryce



** **

Prof. David L. Bryce, Ph.D.

Department of Chemistry

10 Marie Curie Private

University of Ottawa

Ottawa, Ontario K1N6N5

Canada

Phone 613-562-5800 ext 2018

Fax 613-562-5170

Email dbryce "at" uottawa.ca



Web http://mysite.science.uottawa.ca/dbryce/

Closure of the National Ultrahigh-Field NMR Facility for Solids (Nov 21/14)



Dear Colleagues and NMR Facility users,



it is with regret that we announce the closure and decommissioning of the Canadian National Ultrahigh-Field NMR Facility for Solids (the 900) in Ottawa. With no feasible options to apply for funding for proper operations and maintenance on the horizon, the Steering Committee reluctantly concedes that the continued operations of the facility are not currently sustainable.



The moratorium on the NSERC Major Resources Support program as well as additional lease costs have rendered operations unsustainable. Without secured long-term funding, a decommissioning of the facility seems to be the only option available presently. The Canada Foundation for Innovation has been notified of the impending shutdown, and we are following their recommendations and guidelines in this regard. NSERC is also aware of the situation.



Given that it takes over three months to properly warm-up and de-energize the 900 MHz magnet, this process will be initiated by qualified Bruker service engineers in mid-December so that the leased premises can be vacated at that end of the current lease period (March 2015) without incurring additional budget shortfalls.



I would like to make it clear that the Facility Steering Committee as well as the University of Ottawa have put in significant efforts over the past two years to alert the funding agencies to the impending disaster. We have not taken the current decision lightly and we are extremely frustrated. There is still short time available before the physical shutdown to reach out to the media or to our funding agencies if you consider doing so. Or please contact any of the members of the Facility Steering Committee if you have any suggestions or advice. http://nmr900.ca/committee_e.html



I would like to take this opportunity and to thank all involved in this project over the years, our partners and funding agencies, the International Advisory Board, you the Facility users, and of course our dedicated team on site and our facility manager Victor Terskikh in particular, who made this project such a tremendous success. Undoubtedly, the 900 closure will be a big blow not only to the Canadian research community but will be felt all over the world.



On behalf of the Facility Steering Committee,



With kindest regards,



David Bryce



** **

Prof. David L. Bryce, Ph.D.

Department of Chemistry

10 Marie Curie Private

University of Ottawa

Ottawa, Ontario K1N6N5

Canada

Phone 613-562-5800 ext 2018

Fax 613-562-5170

Email dbryce "at" uottawa.ca



Web http://mysite.science.uottawa.ca/dbryce/





CBC News: Unique national science facility may close due to federal cuts, Dec 1, 2014

ChemistryWorld: Eleventh hour reprieve for world-class Canadian NMR facility, Dec 2, 2014

Cover article in the Journal of Physical Chemistry C (Oct 17/14) 185) Peng He, Bryan Lucier, Victor Terskikh, Qi Shi, Jinxiang Dong, Yueying Chu, Anmin Zheng, Andre Sutrisno, Yining Huang, "Spies Within Metal Organic Frameworks: Investigating Metal Centers Using Solid-State NMR," Journal of Physical Chemistry C 118 (2014) 23728–23744. (Cover Article) http://dx.doi.org/10.1021/jp5063868

Solid-state NMR: yielding rich information on local environments of metals within metal-organic frameworks. Solid-state NMR spectroscopy (SSNMR) targeting NMR-active metal centers at natural abundance, in concert with ab initio density functional theory calculations and X-ray diffraction, is a powerful tool for elucidating the molecular-level structure of metal-organic frameworks (MOFs). 91Zr, 115In, 139La, 47/49Ti, and 67Zn SSNMR experiments are sensitive to subtle differences in coordination, bond length distribution, and ligand geometry about the metal center within MOFs. SSNMR spectroscopy of metal centers offers an impressive addition to the arsenal of the techniques for MOF characterization. On the cover, the structure of the MOF MIL-140A is shown at three different magnifications, representing the detailed structural information available from SSNMR experiments. The corresponding 91Zr SSNMR spectrum of MIL-140A acquired at a magnetic field of 21.1 T is shown in the bottom right. The background is a perspective view down one of the channels within the MIL-140A crystal structure.

This cover article features results obtained using the 21.1 T solid- state NMR spectrometer at the National Ultrahigh-Field NMR Facility for Solids (Ottawa, ON). If you are interested in using this spectrometer in your research please contact the Facility manager.

New 900 publications (Oct 1/14)



189) Kevin M.N. Burgess and David L. Bryce, "On the Crystal Structure of the Vaterite Polymorph of CaCO3. A Calcium-43 Solid-State NMR and Computational Assessment," Solid State Nuclear Magnetic Resonance (2014) online. http://dx.doi.org/10.1016/j.ssnmr.2014.08.003

188) Wei David Wang, Bryan E. G. Lucier, Victor V. Terskikh, Wei Wang, and Yining Huang, "Wobbling and Hopping: Studying Dynamics of CO2 Adsorbed in Metal–Organic Frameworks via 17O Solid-State NMR," Journal of Physical Chemistry Letters 5 (2014) 3360–3365. http://dx.doi.org/10.1021/jz501729d

187) Christopher A. O’Keefe, Karen E. Johnston, Kiplangat Sutter, Jochen Autschbach, Régis Gauvin, Julien Trébosc, Laurent Delevoye, Nicolas Popoff, Mostafa Taoufik, Konstantin Oudatchin, and Robert W. Schurko, "An Investigation of Chlorine Ligands in Transition-Metal Complexes via 35Cl Solid-State NMR and Density Functional Theory Calculations," Inorganic Chemistry 53 (2014) 9581–9597. http://dx.doi.org/10.1021/ic501004u

For other research publications enabled by the 900 NMR Facility (complete list).

"Canadian NMR Research" News Bulletin (Aug 21/14)

Colleagues and fellow MR-enthusiasts,



the Summer 2014 issue of the "Canadian NMR Research" bulletin is now available for download, our traditional mix of news and research updates.



Thank you all who contributed and shared their news with the community. You are welcome to forward this bulletin to your colleagues and students.







New 900 publications (Aug 11/14)



186) Zayd L. Ma, Katherine M. Wentz, Blake A. Hammann, I-Ya Chang, Maisha K. Kamunde-Devonish, Paul H.-Y. Cheong, Darren W. Johnson, Victor V. Terskikh, and Sophia E. Hayes, "Solid State 69Ga and 71Ga NMR study of the nanoscale inorganic cluster [Ga13(μ3-OH)6(μ2-OH)18(H2O)24](NO3)15," Chemistry of Materials (2014) accepted. http://dx.doi.org/10.1021/cm501862u

185) Peng He, Bryan Lucier, Victor Terskikh, Qi Shi, Jinxiang Dong, Yueying Chu, Anmin Zheng, Andre Sutrisno, Yining Huang, "Spies Within Metal Organic Frameworks: Investigating Metal Centers Using Solid-State NMR," Journal of Physical Chemistry C (2014) accepted. (Cover Article) http://dx.doi.org/10.1021/jp5063868

184) Patricia Hee, Randi Christensen, Yannick Ledemi, John C. Wren, Marc Dussauze, Thierry Cardinal, Evelyne Fargin, Scott Kroeker and Younès Messaddeq, "Properties and structural investigation of gallophosphate glasses by 71Ga and 31P nuclear magnetic resonance and vibrational spectroscopies," Journal of Materials Chemistry C (2014) online. http://dx.doi.org/10.1039/c4tc01024h

For other research publications enabled by the 900 NMR Facility (complete list).

New 900 publications (June 23/14)



183) Alexandra Faucher, Victor V. Terskikh, Roderick E. Wasylishen, "Feasibility of Arsenic and Antimony NMR Spectroscopy in Solids: An Investigation of Some Group 15 Compounds," Solid State Nuclear Magnetic Resonance (2014) accepted. http://dx.doi.org/10.1016/j.ssnmr.2014.05.005

182) Margaret A. Hanson, Victor V. Terskikh, Kim M. Baines, Yining Huang, "Chlorine-35 Solid-State NMR Spectroscopy as an Indirect Probe of Germanium Oxidation State and Coordination Environment in Germanium Chlorides," Inorganic Chemistry (2014) online. http://dx.doi.org/10.1021/ic500728w .

181) Timothy R. Field and Alex D. Bain, "Singularities in the Lineshape of a Second-Order Perturbed Quadrupolar Nucleus and their Use in Data Fitting," Solid State Nuclear Magnetic Resonance (2014) accepted. http://dx.doi.org/10.1016/j.ssnmr.2014.05.003

For other research publications enabled by the 900 NMR Facility (complete list).

"Canadian NMR Research" News Bulletin (May 21/14)

Colleagues and fellow MR-enthusiasts,



the Spring 2014 issue of the "Canadian NMR Research" bulletin is now available for download, our traditional mix of news and research updates.



Thank you all who contributed and shared their news with the community. You are welcome to forward this bulletin to your colleagues and students.







Steering Committee Meeting (April 11/14)

the Facility Steering Committee meeting took place at the NMR Facility on April 11, 2014.

900 Theses Defenses (March 10/14)



Rosha Teymoori (University of Alberta) March 7, 2014

Supervisor: Prof. Roderick Wasylishen (Alberta)

Ph.D. Chemistry: "Solid-State Nuclear Magnetic Resonance and Computational Investigations of Half-Integer Quadrupolar Nuclei"



New 900 publications (March 7/14)

175) Andreas Brinkmann and Mattias Eden, "Central-Transition Double-Quantum Sideband NMR Spectroscopy of Half-Integer Quadrupolar Nuclei: Estimating Internuclear Distances and Probing Clusters within Multi-Spin Networks," Physical Chemistry Chemical Physics 16 (2014) online. http://dx.doi.org/10.1039/c4cp00029c

174) Frédéric A. Perras, David L. Bryce, "Theoretical Study of Homonuclear J Coupling Between Quadrupolar Spins: Single-Crystal, DOR, and J-Resolved NMR," Journal of Magnetic Resonance 242 (2014) 23–32. http://dx.doi.org/10.1016/j.jmr.2014.01.015

173) David Bardelang, Andreas Brinkmann, Chris I. Ratcliffe, John A. Ripmeester, Victor Terskikh and Konstantin Udachin, "High Field Solid State 13C NMR Spectroscopy of Cucurbituril Materials," CrystEngComm 16 (2014) accepted. http://dx.doi.org/10.1039/c3ce42467g

For other research publications enabled by the 900 NMR Facility (complete list).

"Canadian NMR Research" News Bulletin (March 3/14)

Colleagues and fellow MR-enthusiasts,



the Winter 2014 issue of the "Canadian NMR Research" bulletin is now available for download, our traditional mix of news and research updates.



Thank you all who contributed and shared their news with the community. You are welcome to forward this bulletin to your colleagues and students.







New 900 publications (Jan 25/14)

172) Piotr Garbacz, Victor V. Terskikh, Michael J. Ferguson, Guy M. Bernard, Mariusz Kędziorek, and Roderick E. Wasylishen, "Experimental Characterization of the Hydride 1H Shielding Tensors for HIrX2(PR3)2 and HRhCl2(PR3)2: Extremely Shielded Hydride Protons with Unusually Large Magnetic Shielding Anisotropies," Journal of Physical Chemistry A 118 (2014) online. http://dx.doi.org/10.1021/jp411378j

171) Kevin M.N. Burgess, Yang Xu, Matthew C. Leclerc, and David L. Bryce, "Alkaline-Earth Metal Carboxylates Characterized by 43Ca and 87Sr Solid-State NMR: Impact of Metal-Amine Bonding," Inorganic Chemistry 53 (2014) 552–561. http://dx.doi.org/10.1021/ic402658d

For other research publications enabled by the 900 NMR Facility (complete list).

900 Theses Defenses (Jan 21/14)



Tara Leigh Spencer Noakes (McMaster University) Spring 2014

Supervisor: Prof. Gillian Goward

Ph.D. Chemistry: "Multinuclear NMR Spectroscopy Methods for the Study of Structure and Dynamics in Solid-State Electrolytes for Lithium Ion Batteries"

http://digitalcommons.mcmaster.ca/opendissertations/8627/

Piotr Garbacz (University of Warsaw) December 2013

Supervisors: Prof. Karol Jackowski (Warsaw), Prof. Roderick Wasylishen (Alberta)

Ph.D. Chemistry: "NMR Studies of Magnetic Shielding in Gaseous Hydrogen and Solid Iridium Hydrides"

http://depotuw.ceon.pl/handle/item/433

900 Theses Defenses (Dec 26/13)



Jun Xu (University of Western Ontario) December 2013

Supervisor: Prof. Yining Huang

Ph.D. Chemistry: "Multinuclear Solid-State Nuclear Magnetic Resonance Spectroscopy of Microporous Materials"

http://ir.lib.uwo.ca/etd/1752/

900 Theses Defenses

(Nov 13/13)





Brian Lucier (University of Windsor) September 2013

Supervisor: Prof. Robert Schurko

Ph.D. Chemistry: "New Directions for Solid-State NMR of Insensitive Nuclei: Applications to Metal Nuclei in Inorganic Material"

http://scholar.uwindsor.ca/etd/4909/

Peng He (University of Western Ontario) September 2013

Supervisor: Prof. Yining Huang

M.Sc. Chemistry: "Solid State NMR Spectroscopic Studies of Metal-Organic Frameworks"

http://ir.lib.uwo.ca/etd/1640/

CrystEngComm themed issue on NMR Crystallography (Oct 17/13)





Canadian contributions

J.A. Ripmeester and R.E. Wasylishen, "NMR crystallography," (Editorial) CrystEngComm 15 (2013) 8598-8598.

http://dx.doi.org/10.1039/c3ce90151c

L. O'Dell, R. He and J. Pandohee, "Identifying H-N proximities in solid-state NMR using 14N overtone irradiation under fast MAS," CrystEngComm 15 (2013) 8657-8667. (Cover Article) http://dx.doi.org/10.1039/c3ce40967h

F.A. Perras, I. Korobkov and D.L. Bryce, "NMR Crystallography of Sodium Diphosphates: Combining Dipolar, Shielding, Quadrupolar, Diffraction, and Computational Information," CrystEngComm 15 (2013) 8727-8738 . http://dx.doi.org/10.1039/c3ce40875b

B. Zhou, V.K. Michaelis, S. Kroeker, J.E.C. Wren, Y. Yao, B.L. Sherriff, and Y. Pan, "11B and 23Na Solid-State NMR and Density Functional Theory Studies of Electric Field Gradients at Boron Sites in Ulexite," CrystEngComm 15 (2013) 8739-8747. http://dx.doi.org/10.1039/c3ce41251b

D.H. Brouwer and K.P. Langendoen, "A graph theory approach to structure solution of network materials from two-dimensional solidstate NMR data," CrystEngComm 15 (2013) 8748-8762.

http://dx.doi.org/10.1039/c3ce41058g

P.J. Pallister, I.L. Moudrakovski, G.D. Enright and J.A. Ripmeester, "Structural assessment of anhydrous sulfates with high field 33S solid state NMR and first principles calculations," CrystEngComm 15 (2013) 8808-8822.

http://dx.doi.org/10.1039/c3ce41233d



Cover article in the Journal of Physical Chemistry C (August 28/13) Peng He, Jun Xu, Victor V. Terskikh, Andre Sutrisno, Heng-Yong Nie, and Yining Huang, "Identification of Non-equivalent Framework Oxygen Species in Metal-organic Frameworks by 17O Solid-state NMR," Journal of Physical Chemistry C 117 (2013) 16953–16960. (Cover Article) http://dx.doi.org/10.1021/jp403512m

17O solid-state NMR spectra provide signatures of various oxygen species in metal-organic frameworks. We successfully prepared several prototypical 17O -enriched metal-organic frameworks (MOFs). Due to the diversity of MOF-based materials, different types of MOFs require different isotopic enrichment methods to effectively incorporate 17O from 17O-enriched H2O. Several synthetic strategies for 17O-enrichment were discussed. Using these 17O-enriched MOFs, we were able to acquire 17O solid-state NMR spectra at a magnetic field of 21.1 T. They provide distinct spectral signatures of various key oxygen species commonly existing in representative MOFs.

This cover article features results obtained using the 21.1 T solid- state NMR spectrometer at the National Ultrahigh-Field NMR Facility for Solids (Ottawa, ON). If you are interested in using this spectrometer in your research please contact the Facility manager.

8th Solid-State NMR Workshop at CSC 2013 (May 22/13)

The National Ultrahigh-Field NMR Facility for Solids and Bruker Canada are pleased to present the 8th Annual Solid-State NMR Workshop at the 96th Canadian Chemistry Conference and Exhibition in Quebec City (CSC 2013). The workshop will take place Sunday, May 26, 2013, 13:00 - 19:00, in the Québec City Convention Centre.



This annual Canadian solid-state NMR event focuses on the latest developments in solid-state NMR spectroscopy with emphasis on practical aspects and applications in materials and life sciences. The workshop will be of interest not only to NMR spectroscopists, but also to students and other researchers interested in using modern NMR techniques in their research practice.



NMR Workshop program

Download the Workshop Program and Abstracts (PDF)

Session 1 (QCCC, room 304B)

Chair Michèle Auger (Université Laval)



13:00-13:30 Younès Messaddeq (Université Laval) "New Glassy Materials Based on Heavy Oxides: Properties and Applications"

13:30-14:00 Jun Xu (University of Western Ontario) "Determining the Number of Crystallographically Non-equivalent Sites for Each Element in MOF alfa-Mg3(HCOO)6 by Multinuclear Solid-State NMR at 21.1 T"

14:00-14:30 Kris Harris (McMaster University) "Solid-State NMR Studies of Lithium-Ion Battery Materials"

14:30-15:00 Kevin Burgess (University of Ottawa) "Alkaline-Earth Metal Solid-State NMR Study of Mg, Ca, and Sr Complexes in Organic Molecular Environments"

15:00-15:15 Coffee Break

Session 2 (QCCC, room 304B)

Chair Isabelle Marcotte (Université du Québec à Montréal)

15:15-15:45 Michèle Auger (Université Laval) "2H NMR study of the insertion of the myristoyl group of neuroral calcium sensor proteins in lipid bilayers"

15:45-16:15 Qasim Saleem (University of Toronto) "Lipids in motion: Lateral diffusion of lipids in bilayers measured via 31P CODEX"

16:15-16:45 Martine Monette (Bruker Ltd.) "Lock, gradients and inverse detection - from high resolution to solid state NMR"

16:45 Reception sponsored by Bruker Ltd. (Canada)

Cover article in Chemistry - A European Journal (March 20/13) Jun Xu, Victor V. Terskikh, and Yining Huang, "Resolving Multiple Non-Equivalent Metal Sites in Magnesium-Containing Metal-organic Frameworks by Natural Abundance 25Mg Solid-State NMR," Chemistry - A European Journal 19 (2013) 4432–4436. (Cover Article) http://dx.doi.org/10.1002/chem.201300113

Four nonequivalent magnesium sites with very similar local Mg environments in a Mg-containing metal–organic framework, microporous α-Mg3(HCOO)6, have been resolved by 25Mg natural-abundance triple-quantum magic-angle spinning (3QMAS) NMR spectroscopy at an ultrahigh magnetic field of 21.1 T.

This cover article features results obtained using the 21.1 T solid- state NMR spectrometer at the National Ultrahigh-Field NMR Facility for Solids (Ottawa, ON). If you are interested in using this spectrometer in your research please contact the Facility manager.

8th Solid-State NMR Workshop at CSC 2013 (Feb 16/13)

The National Ultrahigh-Field NMR Facility for Solids and Bruker Canada are pleased to present the 8th Annual Solid-State NMR Workshop at the 96th Canadian Chemistry Conference and Exhibition in Quebec City (CSC 2013). The workshop will take place Sunday, May 26, 2013, 13:00 - 19:00.



This annual Canadian solid-state NMR event focuses on the latest developments in solid-state NMR spectroscopy with emphasis on practical aspects and applications in materials and life sciences. The workshop will be of interest not only to NMR spectroscopists, but also to students and other researchers interested in using modern NMR techniques in their research practice.



Confirmed speakers: Michèle Auger (Laval), Kevin Burgess (Ottawa), Kris Harris (McMaster), Jun Hu (Western), Younès Messaddeq (Laval), Qasim Saleem (Toronto).

Workshop registration is free, however the space is limited. To register please forward your name and affiliation to Victor.Terskikh@nrc-cnrc.gc.ca

900 Theses Defenses

(Jan 17/13)





Monika M.M. Haring (University of Western Ontario) December 2012

Supervisor: Prof. Roberta Flemming

M.Sc. Geology: "Crystal structure and Al/Si cation ordering in "fassaite": A combined single crystal, 27Al and 29Si NMR Study"

http://ir.lib.uwo.ca/etd/1058/

Margaret Hanson (University of Western Ontario) December 2012

Supervisors: Prof. Kim M. Baines and Prof. Yining Huang

Ph.D. Chemistry: "Structural Insights into Group 14 Compounds from Solid-State NMR Spectroscopy"

http://ir.lib.uwo.ca/etd/1032/

Cover article in Chemistry - A European Journal (Oct 20/12) Margaret A. Hanson, Andre Sutrisno, Victor V. Terskikh, Kim M. Baines, Yining Huang, "Solid-State 73Ge NMR Spectroscopy of Simple Organogermanes," Chemistry - A European Journal 18 (2012) 13770–13779 . (Cover Article) http://dx.doi.org/10.1002/chem.201201944

Germanium-73 is an extremely challenging nucleus to examine by solid-state NMR spectroscopy, due to its unfavorable NMR properties. Through the use of an ultrahigh (21.1 T) magnetic field, a systematic study of a series of organogermanes was carried out.



This cover article features results obtained using the 21.1 T solid-state NMR spectrometer at the National Ultrahigh-Field NMR Facility for Solids (Ottawa, ON). If you are interested in using this spectrometer in your research please contact the Facility manager.

900 Theses Defenses

(Sept 26/12)



Brandon Greer (University of Manitoba) August 8, 2012

Supervisor: Prof. Scott Kroeker

M.Sc. Thesis: "Solid-State NMR Characterization of Transition-Metal Bearing Nuclear Waste Glasses"

Cover article in Chemistry - A European Journal (Sept 19/12) A. Sutrisno, V.V. Terskikh, Q. Shi, Z. Song, J. Dong, S.Y. Ding, W. Wang, B.R. Provost, T.D. Daff, T.K. Woo, and Y. Huang, "Characterization of Zn-containing MOFs by Solid-state 67Zn NMR and Computational Modeling," Chemistry - A European Journal 18 (2012) 12251–12259 . (Cover Article) http://dx.doi.org/10.1002/chem.201201563

Solid-state magic-angle spinning 67Zn NMR spectra of Zn-containing metal–organic frameworks were obtained at an ultrahigh magnetic field of 21.1 T. In combination with molecular modeling, 67Zn NMR data can provide information on the dynamics and distribution of guest species.

MOFs: NMR reveals inner secrets, read the highlights of this project on SpectroscopyNow.com written by David Bradley

http://www.spectroscopynow.com/nmr/details/ezine/139b5aff58c/MOFs-NMR-reveals-inner-secrets.html



This cover article features results obtained using the 21.1 T solid-state NMR spectrometer at the National Ultrahigh-Field NMR Facility for Solids (Ottawa, ON). If you are interested in using this spectrometer in your research please contact the Facility manager.

Cover article in Angewandte Chemie (Aug 14/12) A closer look: Solid-state 7Li and 17O NMR spectroscopy is a valuable tool in the characterization of products formed in the lithium–oxygen battery, a necessary step in the development of a viable cell. Since lithium peroxide, the desired discharge product, has a unique 17O NMR signature, it can be clearly identified.

Michal Leskes, Nicholas E. Drewett, Laurence J. Hardwick, Peter G. Bruce, Gillian R. Goward, and Clare P. Grey, "Direct Detection of Discharge Products in Lithium–Oxygen Batteries by Solid-State NMR Spectroscopy," Angewandte Chemie International Edition 51 (2012) 8560–8563. (Cover Article) http://dx.doi.org/10.1002/anie.201202183



This cover article is #11 to feature results obtained using resources of the National Ultrahigh-Field NMR Facility for Solids, and the third article in Angewandte Chemie. See the complete list of research publications enabled by the Facility here (complete list).

NMR Facility Annual Report 2011-2012 (July 26

/12)

Dear NMR Facility Users:

we are preparing our 2011-2012 Annual Report and we would like to receive the following information from you by the August 25th deadline:

1) a brief progress report for each of your research projects. Please prepare a separate report for each project, regardless of whether the project has ended or not. Each report should illustrate for non-NMR specialists major project findings and should normally not exceed one-two pages (text and figures) (preferably MS Word format, or an ASCII text + figures separately). Selected progress reports will be included in the printed version of the Annual Report (previous reports)

2) 2011-2012 research publications featuring results from the 900 instrument (published, accepted, submitted)

3) 2011-2012 : Honor thesis, Ph.D. thesis and similar works by your students using the 900 results (please indicate name of the student, department, title of thesis, date of the defence)

4) any other relevant information you may consider useful including in our report

Let me know if any questions, and thank you for your contribution!

On behalf of the Facility Steering Committee,

Victor Terskikh (E-mail)

Steering Committee Meeting

(May 27/12)

the Facility Steering Committee meeting took place May 27, 2012 during CSC 2012 in Calgary.

7th Solid-State NMR Workshop at CSC 2012 (May 16/12)

The National Ultrahigh-Field NMR Facility for Solids and Bruker Canada are pleased to present the 7th Annual Solid-State NMR Workshop at the 95th Canadian Chemistry Conference and Exhibition in Calgary (CSC 2012). The workshop will take place on Saturday, May 26, 2012, 13:00 - 19:00, in the Calgary TELUS Convention Centre.



This annual Canadian solid-state NMR event focuses on the latest developments in solid-state NMR spectroscopy with emphasis on practical aspects and applications in materials and life sciences. The workshop will be of interest not only to NMR spectroscopists, but also to students and other researchers interested in using modern NMR techniques in their research practice.



Download the Workshop Program and Abstracts (PDF)



Workshop program

Session 1 (CTCC, Chinook 4), Chair David Bryce (University of Ottawa)

13:00-13:05 David Bryce (University of Ottawa) Opening comments

13:05-13:25 Anne-Marie Thompson (NSERC) "Major Resources Support program" (brief presentation and discussion)



13:25-13:50 Roderick Wasylishen (University of Alberta) "High-Field NMR Studies of Strontium-87 in Solids"

13:50-14:15 Brandon Greer (University of Manitoba) "Characterisation of Chromium-bearing "Yellow Phase" in Model Nuclear Waste Glasses by Multinuclear Magnetic Resonance Spectroscopy"

14:15-14:40 Venkataraman Thangadurai (University of Calgary) "Evaluation of Structure, Ion-Exchange and Transport Properties of Fast Li ion Conducting Garnet-type Solid Electrolytes by Solid State Li NMR Spectroscopy and AC Impedance"

14:40-15:00 Coffee Break

Session 2 (CTCC, Chinook 4), Chair Scott Kroeker (University of Manitoba)

15:00-15:25 Robin Stein (Bruker Canada) "Proton Solid-State NMR Crystallography"

15:25-15:50 Frédéric Perras (University of Ottawa) "35Cl Solid-State NMR of Covalently-Bound, Organic, Chlorine at 21.1 T and the use of QUEST (QUadrupolar Exact SofTware)"

15:50-16:15 Bryan Lucier (University of Windsor) "Solid-State NMR Investigations of 'Stacked' Square-Planar Pt(II) Systems"

16:15-16:40 Andreas Brinkmann (NRC Canada) "Dipolar Recoupling in Fast Magic-Angle-Spinning NMR at High Magnetic Fields"

16:40-17:05 Gillian Goward (McMaster University) "Measuring Ion Dynamics by NMR Observations from the Point of View of the Host Lattice"

17:10 Reception sponsored by Bruker Canada

100 kHz MAS (April 29/12)



Dr. Ago Samoson (Tallinn University of Technology) was visiting the 900 NMR Facility in early April. He brought along a 100 kHz MAS probe of his own built to explore the advantages of combining ultrahigh magnetic fields with very (!) fast magic angle spinning in solid-state NMR. The probe is currently at the NMR Facility on loan. Thanks, Ago!



April 2012 (L-R) Leigh Spencer and Nicole De Almeida (McMaster), Ago Samoson (TTU), Andreas Brinkmann (NRC Canada).

Thesis Defenses (April 25/12)



Congratulations to the 900 Facility users who have recently defended their theses !



Andre Sutrisno (University of Western Ontario) April 2012

Supervisor: Prof. Yining Huang

Ph.D. thesis: "Solid-State Nuclear Magnetic Resonance Spectroscopy of Low-Gamma Quadrupolar Nuclei in Inorganic Materials"

External Examiner: Prof. Darren Brouwer (Redeemer University College)



Cory Widdifield (University of Ottawa) February 2012

Supervisor: Prof. David Bryce

Ph.D. thesis: "Multinuclear Solid-State Magnetic Resonance Studies on Exotic Quadrupolar Nuclei: Acquisition Methods, High-Order Effects, Quantum Chemical Computations, and NMR Crystallography"

External Examiner: Prof. William Power (University of Waterloo)

http://www.ruor.uottawa.ca/en/handle/10393/20722



NMR paper in Angewandte Chemie (March 14/12)





Frédéric A. Perras and David L. Bryce, "Direct Investigation of Covalently Bound Chlorine in Organic Compounds by Solid-State 35Cl NMR Spectroscopy and Exact Spectral Line-Shape Simulations," Angew. Chem. Int. Ed.

51

(2012) 42274230.

This is a second publication in Angewandte Chemie featuring results obtained using resources of the National Ultrahigh-Field NMR Facility for Solids. See the complete list of research publications enabled by the Facility here (complete list).

Eric's new assignment

(March 4/12)



After four years with the 900 NMR Facility Eric Ye has been transferred to work with Glenn Facey at the Chemistry Department, University of Ottawa. During his term with the 900 Facility Eric has become a real VIP of the 900 team. Eric's expert knowledge of NMR and his always friendly disposition will be missed by many Facility users. To contact Eric and to wish him the best at his new position http://www.nmr.uottawa.ca/en/welcome.html







February 2012 (L-R) Dr. Eric Ye, Prof. Gillian Goward (McMaster), Dr. Michal Leskes (RA, University of Cambridge), Zoe Reeve (graduate student, McMaster).



Thesis Defenses (Feb 7/12)



Congratulations to the 900 Facility users who have recently defended their theses !



Robert Attrell (University of Ottawa) December 2011

Supervisor: David Bryce

M.Sc. thesis: "A Solid-State 35Cl and 81Br NMR and Computational Study of Chlorine and Bromine Electric Field Gradient and Chemical Shift Tensors in Haloanilinium Halides"



Becky Chapman (University of Ottawa) November 2011

Supervisor: David Bryce

Ph.D. thesis: "Development and Application of Chlorine Solid-State Nuclear Magnetic Resonance and Quantum Chemical Calculations to the Study of Organic and Inorganic Systems"





2010-2011 Annual Report (Jan 24/12)



the 2010/11 Annual Report of the 900 NMR Facility has been finalized and is now available for download.



We would like to thank all who contributed to this report, and to acknowledge our many users, clients, partners and funding agencies for continuing support of the 900 project.

Steering Committee Meeting

(Dec 9/11)

the Facility Steering Committee meeting took place at the NMR Facility on December 9, 2011.

User fees increase

(Sept 8/11)

The current low nominal user fees have been in place since 2005 thanks to a generous CFI Infrastructure Operating grant. Due to the conclusion of this non-renewable grant there will be an increase in the user fees effective October 1, 2011 as follows:

Canadian academic users $CA 250 per day Government, non-Canadian academic $CA 500 per day Industry $CA 2500 per day Technical assistance/operator $CA 100 per hour

The Steering Committee would like to point out that the increased Canadian academic rate still only covers a fraction of the operating costs of the facility.

The student travel grant program has temporarily been suspended until new funding sources are identified.

If you have any questions or concerns, please contact any member of the Facility Steering Committee.

Canadian Journal of Chemistry, Special Issue Dedicated to Professor R.E. Wasylishen (Sept 6/11)





Canadian Journal of Chemistry, Volume 89, Number 7 (2011) (part 1 of 2)

http://www.nrcresearchpress.com/toc/cjc/89/7 Canadian Journal of Chemistry, Volume 89, Number 9 (2011) (part 2 of 2)

http://www.nrcresearchpress.com/toc/cjc/89/9 David Bryce, Gang Wu, Yining Huang, "Tribute: Professor Roderick E. Wasylishen," Canadian Journal of Chemistry 89 (2011) xi-xvi. (Special Issue) http://dx.doi.org/10.1139/v11-067





Cover article in Physical Chemistry Chemical Physics (July 4/11)



Cory M. Widdifield, Alex D. Bain, and David L. Bryce, "Definitive Solid-State 185/187Re NMR Spectral Evidence for and Analysis of the Origin of High-Order Quadrupole-Induced Effects for I = 5/2," Physical Chemistry Chemical Physics 13 (2011) 12413-12420. (Cover Article) http://dx.doi.org/10.1039/c1cp20572b

This is the tenth cover article featuring results obtained using resources of the National Ultrahigh-Field NMR Facility for Solids. See our cover gallery and the complete list of research publications enabled by the Facility here (complete list).



International Advisory Board Meeting (June 10/11)

the Facility International Advisory Board meeting took place on June 5, 2011 during CSC 2011 in Montreal.

SIMS Seminar

(May 25/11)



Steacie Institute for Molecular Sciences Colloquium Series

Speaker: Dr. Roderick E. Wasylishen, University of Alberta

Date: June 3rd, 2011

Time: 10:30 am

Location: Rm 3001, 100 Sussex Drive

Visitors from outside NRC are asked to register in advance. Please send email to [shan.zou "at" nrc.ca

]

From NMR of Liquids and Gases to Solids - reflections of an ardent fan



Roderick E. Wasylishen



Gunning-Lemieux Chemistry Centre, University of Alberta, Edmonton, Alberta, T6G 2G2



Nuclear magnetic resonance spectroscopy is arguably the most powerful and diverse research tool available to scientists. NMR may be used to investigate atoms or molecules in the gaseous, liquid or solid state and has many useful applications. For example, the NMR technique can be used to map water density in the human body (MRI) or in fuel cells, measure hemodynamic response related to neural activity in the human brain (functional MRI), probe the three-dimensional structure of biological macromolecules in solids and liquids, assist synthetic chemists during the preparation of complex organometallic catalysts, provide information about the structure of solid materials that are not amenable to X-ray diffraction, and characterize hydrocarbon reservoirs in situ (NMR well logging). I first became fascinated by NMR spectroscopy because of the tight link between spectroscopy and quantum theory; one could analyze complex high-resolution NMR spectra using relatively simple quantum mechanical procedures. In this presentation I will review some of the progress in the field of NMR and focus on recent efforts to investigate little-studied and considered difficult quadrupolar nuclei such as 69/71Ga, 75As, 87Sr, 113/115In, and 121/123Sb via solid-state NMR. While NMR studies of such isotopes remain challenging, the use of moderate to high magnetic field strengths together with various signal enhancement techniques makes these studies feasible and is leading to interesting applications in inorganic and organometallic chemistry. I will provide a brief tour of the NMR periodic table as it pertains to non-integer spin quadrupolar nuclei, focusing on the importance of using high magnetic field strengths.



Prof. Roderick Wasylishen is spending his sabbatical (February-June 2011) in Ottawa, at NRC's Steacie Institute for Molecular Sciences and the National Ultrahigh-Field NMR Facility for Solids. Photo (L-R): Luke O'Dell, Jamie Bennett, Andreas Brinkmann, Rod Wasylishen, Igor Moudrakovski, Victor Terskikh, Eric Ye.

6th Solid-State NMR Workshop at CSC 2011

(May 24/11)





The National Ultrahigh-Field NMR Facility for Solids and Bruker Canada are pleased to present the 6th Annual Solid-State NMR Workshop at the 94th Canadian Chemistry Conference and Exhibition in Montreal (CSC 2011). The workshop will take place on Sunday afternoon, June 5, 2011 in the Palais des congrès de Montréal.



This annual Canadian solid-state NMR event focuses on the latest developments in solid-state NMR spectroscopy with emphasis on practical aspects and applications in materials and life sciences. The workshop will be of interest not only to NMR spectroscopists, but also to students and other researchers interested in using modern NMR techniques in their research practice.

Download the Workshop Program and Abstracts (PDF)



Workshop program

Session 1 (Palais, room 513D)

Chair Andreas Brinkmann (NRC Canada)

13:00-13:25 Stephen Hartman (Brock University) "NMR Studies of Nitrogen- and Aluminum-doped Silicon Carbide Polytypes"



13:25-13:50 Luke O'Dell (Steacie Institute for Molecular Sciences, NRC Canada) "New Possibilities for 14N Overtone NMR Spectroscopy"



13:50-14:15 Yining Huang (University of Western Ontario) "67Zn Solid-State NMR Characterization of Zn Environments in Metal-Organic Frameworks"

14:15-14:40 Frank Engelke (Bruker Germany) "A Brief Discourse on Magic Angle Spinning Technology"

14:40-15:00 Coffee Break



Session 2 (Palais, room 513D)

Chair Gang Wu (Queen's)

15:00-15:25 Alexandre Arnold (Université du Québec à Montréal) "Structure Determination of Collagen and Silk-Type Environments in the Blue Mussel Mytilus Edulis Byssal Threads"

15:25-15:50 Patrick Walsh (The Hospital for Sick Children, University of Toronto) "Solid-State NMR Characterization of a Soluble Prion Protein Octamer"

15:50-16:15 Karen Johnston (University of Windsor) "A 35Cl Solid-State NMR Study of Transition-Metal Organometallic Complexes Using Ultra-High Field NMR"



16:15-16:40 Robert Attrell (University of Ottawa) "Chlorine-35 and Bromine-81 Solid-State NMR Spectroscopic Study of Haloanilinium Halide Salts"

16:45 Reception sponsored by Bruker Canada

myPulse

(May 17/11)





Dr. Eric Ye (900 NMR Facility/University of Ottawa) has written an applet myPulse (beta version) to calculate the new 90 pulse length, power level and r.f. frequency based on known initial pulse parameters (us, dB) assuming the linear amplifier response. The applet is written in Python and works in the Brukers TopSpin environment.



The purpose of this applet is similar to the popular Brukers pulse program, however the initial parameter input is manual, i.e. does not automatically use p1 (us) and pl1 (dB) values from the currently open dataset. Please enquire if you would like to test this applet and to provide your comments and suggestions. Email: Victor.Terskikh@nrc-cnrc.gc.ca

PCCP lists 25 most cited Canadian research articles (April 17/11)

Physical Chemisty Chemical Physics has announced that the Canadian Society for Chemistry (CSC) is now one of its co-owner societies. To celebrate this new partnership, PCCP has created a collection of 25 top cited articles from authors based in Canada to showcase some of the great Canadian research published in PCCP. Five articles on this list are from Canadian solid-state NMR research groups, including four papers enabled by the National Ultrahigh-Field NMR Facility for Solids.

C.M. Widdifield and D.L. Bryce, "Crystallographic Structure Refinement with Quadrupolar Nuclei: a Combined Solid-State NMR and GIPAW DFT Example Using MgBr2," Physical Chemistry Chemical Physics 11 (2009) 7120-7122. http://dx.doi.org/10.1039/b911448n

D.H. Brouwer, S. Alavi and J.A. Ripmeester, "NMR Crystallography of p-tert-Butylcalix[4]arene Host-Guest Complexes Using 1H Complexation-Induced Chemical Shifts," Physical Chemistry Chemical Physics 10 (2008) 3857-3860. (Cover Article) http://dx.doi.org/10.1039/b805326j

L.A. O'Dell and R.W. Schurko, "Static solid-state 14N NMR and computational studies of nitrogen EFG tensors in some crystalline amino acids," Physical Chemistry Chemical Physics 11 (2009) 7069-7077. http://dx.doi.org/10.1039/b906114b

S. Cadars, D.H. Brouwer and B.F. Chmelka, "Probing local structures of siliceous zeolite frameworks by solid-state NMR and first-principles calculations of 29SiO29Si scalar couplings," Physical Chemistry Chemical Physics 11 (2009) 1825-1837. http://dx.doi.org/10.1039/b815361b

M.A.M. Forgeron and R.E. Wasylishen, "Molybdenum magnetic shielding and quadrupolar tensors for a series of molybdate salts: a solid-state 95Mo NMR study," Physical Chemistry Chemical Physics 10 (2008) 574-581. http://dx.doi.org/10.1039/b713276j

900 NMR Facility in the news (March 4/11)





ACCN the Canadian Chemical News, March, 2011

Latest News:New NMR Technique Solves Oxygen Puzzle (online)

(print, ACCN, Volume 63, Number 3, p. 9)







C&EN News of the Week: Elevating Oxygen (Jan 3/11)





Two recent NMR papers by Gang Wu (Queen's) and coworkers are highlighted by Chemical & Engineering News in their first issue of 2011.



http://pubs.acs.org/cen/news/89/i01/8901notw4.html



Both papers deal with 17O NMR in large protein complexes, in solution and in solid state. New research approaches proposed by Gang Wu and his team have potential to significantly advance the field of protein NMR spectroscopy.



Jianfeng Zhu and Gang Wu, "Quadrupole Central Transition 17O NMR Spectroscopy of Biological Macromolecules in Aqueous Solution," Journal of the American Chemical Society 133 (2011) ASAP. http://dx.doi.org/10.1021/ja1079207



Jianfeng Zhu, Eric Ye, Victor Terskikh, and Gang Wu, "Solid-State 17O NMR Spectroscopy of Large Protein-Ligand Complexes," A

ngewandte Chemie International Edition 49 (2010) 8399-8402 .







Part of this research was made possible using resources of the National Ultrahigh-Field NMR Facility for Solids. See the complete list of research publications enabled by the Facility here (complete list).

