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NRC, Ottawa

Andreas Brinkmann (Measurement Science and Standards)

Don Leek (Measurement Science and Standards)

Chris Ratcliffe (Measurement Science and Standards)

John Ripmeester (Measurement Science and Standards)

Evgeny Vinogradov (Human Health Therapeutics)

CrystEngComm themed issue International Year of Crystallography Celebration: North America (July 21/14)

International Year of Crystallography Celebration: North America


Themed issue: International Year of Crystallography Celebration: North America

issue 31, 21 August 2014, Page 7151 to 7358

guest-edited by Christer B. Aakeröy (Kansas State) and Tomislav Friščić (McGill)

Christer B. Aakeröy and Tomislav Friščić, "2014 International year of crystallography celebration: North America," (Editorial) CrystEngComm 16 (2014) 7160-7161. http://dx.doi.org/10.1039/c4ce90100b

Canadian NMR contributions

K. Shin, I.L. Moudrakovski, M.D. Davari, S. Alavi, C.I. Ratcliffe, and J.A. Ripmeester, "Crystal engineering the clathrate hydrate lattice with NH4F," CrystEngComm 16 (2014) 7209-7217. (IYCr 2014 North America themed issue) http://dx.doi.org/10.1039/c3ce41661e

J. Viger-Gravel, J.E. Meyer, I. Korobkov and D.L. Bryce,
"Probing Halogen Bonds with Solid-State NMR Spectroscopy. Observation and Interpretation of J(77Se, 31P) Coupling in Halogen-Bonded P=Se···I Motifs," CrystEngComm 16 (2014) 7285-7297. (IYCr 2014 North America themed issue) http://dx.doi.org/10.1039/c4ce00345d

M.P. Hildebrand, H. Hamaed, A.M. Namespetra, J.M. Donohue, R. Fu, I. Hung, Z. Gan and R.W. Schurko, "35Cl Solid-State NMR of HCl Salts of Active Pharmaceuticals Ingredients: Structural Prediction, Spectral Fingerprinting and Polymorph Recognition," CrystEngComm 16 (2014) 7334-7356. (IYCr 2014 North America themed issue) http://dx.doi.org/10.1039/c4ce00544a

Special issue of Canadian Journal of Chemistry in honour of John Ripmeester (June 6/14)

The Canadian Journal of Chemistry is pleased to announce a call for papers for a special issue in honour of John Ripmeester and his outstanding contributions to chemistry.

The deadline for submissions is December 1, 2014. The special issue will be published in 2015.

The Canadian Journal of Chemistry reports current research findings in all branches of chemistry. It includes the traditional areas of analytical, inorganic, organic, and physical-theoretical chemistry and newer interdisciplinary areas such as materials science, spectroscopy, chemical physics, and biological, medicinal and environmental chemistry.

Please submit your paper at http://www.nrcresearchpress.com/journal/cjc

The issue will be edited by Yining Huang, Darren Brouwer, and David Bryce.

Please confirm via email to [dbryce "at" uottawa.ca] your intent to submit an article by October 1, 2014.

Prof. David L. Bryce
Department of Chemistry
University of Ottawa

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


Themed issue: NMR in crystallography

issue 43, 21 November 2013, Page 8589 to 8850

guest-edited by John A. Ripmeester (NRC) and Roderick E. Wasylishen (Alberta)

Canadian contributions

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

900L. 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
900B. 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.
900P.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.

17O NMR in MOFs

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-900state 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.

Dr. William (Bill) Schneider (1915 - 2013) (March 21/13)

Chemistry Icon Dies at 97

Dr. William (Bill) George Schneider passed away peacefully in Ottawa on February 18, 2013 at the age of 97. Dr. Schneider had a distinguished career in science at the National Research Council Canada. His pioneer work in research on Nuclear Magnetic Resonance (NMR) led to widespread use of diagnostic imagery (MRI) and was recognized at the opening of the W.G. Schneider Building at NRC for NMR research in 2006. He was President of the National Research Council Canada from 1967 to 1980, a Fellow of the Royal Societies of London and Canada, and an Officer of the Order of Canada.

To read more about Dr. Schneider and his contribution to Canadian science and technology (download pdf) (courtesy of NRC Canada).

73Ge NMR in organogermanates

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.

900This 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.

67Zn NMR in MOFs

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

900This 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.

Encyclopedia of Magnetic Resonance: new entries (June 16/12)

I.L. Moudrakovski and J.A. Ripmeester, "Gas Hydrates Studied by MRI", Encyclopedia of Magnetic Resonance, Wiley (2012). http://dx.doi.org/10.1002/9780470034590.emrstm1289

K.W. Feindel, "MRI Studies of Liquids in Polymer Electrolyte Membranes", Encyclopedia of Magnetic Resonance, Wiley (2012). http://dx.doi.org/10.1002/9780470034590.emrstm1268


I.V. Mastikhin and B.J. Balcom, "Centric SPRITE MRI of Biomaterials with Short T2*", Encyclopedia of Magnetic Resonance, Wiley (2012). http://dx.doi.org/10.1002/9780470034590.emrstm1265

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.

900C.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
900D.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
900L.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

900M.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

Encyclopedia of Magnetic Resonance: new entries (Dec 23/10)

Encyclopedia of Magnetic ResonanceJ.A. Ripmeester, "Forty-Plus Years of Research in Solid-State NMR Spectroscopy", Encyclopedia of Magnetic Resonance (2010). http://dx.doi.org/10.1002/9780470034590.emrhp1041

R.M. Henkelman, "MRI: A Quantitative Measurement?", Encyclopedia of Magnetic Resonance (2010). http://dx.doi.org/10.1002/9780470034590.emrhp1024

Cover article in Angewandte Chemie (Nov 18/10)


Low concentration and poor sensitivity often hinder or make impossible solid-state 17O NMR in large biomolecular systems. In this cover article in Angewandte Chemie Gang Wu (Queen’s) and co-workers from the University of Ottawa and NRC Canada show that at an ultrahigh magnetic field of 21 T the high quality solid-state 17O NMR spectra can be obtained for large protein–ligand complexes of up to 300 kDa in size. Complementary multinuclear 17O, 27Al, and 13C NMR data obtained in this work have aided in the structural refinement for an ovotransferrin bound Al-oxalate complex.

Jianfeng Zhu, Eric Ye, Victor Terskikh, and Gang Wu, "Solid-State 17O NMR Spectroscopy of Large Protein-Ligand Complexes," Angewandte Chemie International Edition 49 (2010) 8399-8402. (Cover Article) http://dx.doi.org/10.1002/anie.201002041

Softpedia, November 18, 2010
Molecular Oxygen Studies Targeted by New Tool

Queen's University News Center, November 17, 2010
Scientists discover new method for studying molecules

This is an ninth 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).

Opportunities for studying polymorphs and cement-based materials via Ca-43 solid-state NMR

June 11, 2010, University of Ottawa

Calcium is an important component in diverse materials and biochemicals. However, NMR spectroscopy of the only spin-active calcium isotope, Ca-43, is notoriously challenging due to its low natural abundance (0.14 %), low resonance frequency, and quadrupolar nature. Recently, researchers from the University of Ottawa, the NRC Steacie Institute for Molecular Sciences (SIMS-NRC), and Dalhousie University have independently reported advances in studies of inorganic polymorphs and cement-based materials using Ca-43 solid-state NMR spectroscopy.

"In spite of the great complexity of the calcium silicate chemistry involved in the hydration of Portland cement, we have shown that Ca-43 solid-state NMR provides useful new insights into cement chemistry", says Igor Moudrakovski (SIMS-NRC) of his collaboration with the Institute for Research in Construction (SIMS-IRC). Josef Zwanziger (Dalhousie) and his academic and industrial partners have similarly applied Ca-43 NMR in their project on the development, optimization and commercialization of high performance cement based composite materials.

Zwanziger explains, "we are trying to understand the nature of the composite-cement interface, and the mechanisms of toughening and strengthening in concrete composites. Calcium NMR is one of the many tools which is shedding light on the nature of the interface." At the University of Ottawa, David Bryce and his research group have demonstrated the utility of calcium NMR in understanding polymorphism in solids. This work has implications for understanding biomaterials as well as inorganic materials.

Because Ca-43 NMR in solid state requires a very strong magnetic field for sensitivity reasons, all these experiments were carried out at the National Ultrahigh-Field NMR Facility for Solids, a national user facility managed by the University of Ottawa and housed on NRC's Ottawa campus, which houses Canada's only 21.1 T (900 MHz) NMR spectrometer.

The latest calcium NMR research has been published in PCCP and J. Am. Chem. Soc., and a perspective on the state of the field is now available in Dalton Transactions (Bryce, 2010).

David L. Bryce "Calcium Binding Environments Probed by 43Ca NMR Spectroscopy," Dalton Transactions (2010) online. http://dx.doi.org/10.1039/c0dt00416b

Igor Moudrakovski, Rouhollah Alizadeh, James J. Beaudoin, "Natural abundance high field 43Ca solid state NMR in cement science," Physical Chemistry Chemical Physics 12 (2010) 6961-6969. http://dx.doi.org/10.1039/c000353k

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

Cover article in Nature Chemistry (Dec 08/09)

nature chemistry

A research team from the University of Calgary and the NRC Steacie Institute for Molecular Sciences (Ottawa) has published a cover article in Nature Chemistry

J.A. Hurd, R. Vaidhyanathan, V. Thangadurai, C.I. Ratcliffe, I.L. Moudrakovski and G.K.H. Shimizu,
"Proton Conduction at 150°C in a Nanoporous Metal-Organic Framework," Nature Chemistry 1 (2009) 705-710. http://dx.doi.org/10.1038/nchem.402

"Materials built from metal centres and organic ligands have traditionally attracted attention for their channels' host–guest properties. Now, controlling the occupancy of the channels by guest molecules has resulted in a framework that conducts protons under anhydrous conditions and acts as a gas-tight membrane, offering a promising approach to fuel-cell electrolytes."

Solid-state NMR spectroscopy was instrumental in this research.

The paper is also accompanied by the Nature's commentary:

Hiroshi Kitagawa, "Metal–organic frameworks: Transported into fuel cells," Nature Chemistry 1 (2009) 689-690. http://dx.doi.org/10.1038/nchem.454

Cover article in Chemical Communications (July 30/09)

chem comm Unique instrumentation available at the 900 NMR Facility allows our users to deal with systems and nuclei inaccessible before with NMR at lower fields. One example is 73Ge NMR in solids which was previously limited only to highly symmetric environments. In this cover article just published by Chemical Communications a research team from the University of Manitoba and NRC-SIMS is reporting natural abundance 73Ge NMR spectra in much more challenging amorphous and crystalline germanium oxides. Work continues on even more complex glasses and crystalline phases to address long-standing fundamental questions in glass science, such as the ‘‘germanate anomaly’’.

Vladimir K. Michaelis, Pedro M. Aguiar, Victor V. Terskikh and Scott Kroeker, "Germanium-73 NMR of Amorphous and Crystalline GeO2," Chemical Communications (2009) 4660-4662. (Cover Article) http://dx.doi.org/10.1039/b906642j

PCCP themed issue: Modern EPR Spectroscopy (July 29/09)

A special issue of Physical Chemistry Chemical Physics on modern aspects of Electron Paramagnetic Resonance (EPR) has been finalized and is now available online (external link). This PCCP issue brings together a broad range of manuscripts dealing with novel EPR applications, new methodologies and advances in data analysis. It will be displayed at the upcoming 7th European Federation of EPR Groups conference in Antwerp, Belgium in early September 2009. http://www.efepr2009.ua.ac.be/

Canadian contribution in this issue is by our colleagues from the NRC Steacie Institute for Molecular Sciences collaborating with fellow EPR spectoscopists from Russia, Germany, and France.

E.G. Bagryanskaya, D.N. Polovyanenko, M.V. Fedin, L.Kulik, A. Schnegg, A. Savitsky, K. Möbius, A.W. Coleman, G.S. Ananchenko and J.A. Ripmeester, "Multifrequency EPR study of the mobility of nitroxides in solid-state calixarene nanocapsules," Physical Chemistry Chemical Physics 11 (2009) 6700–6707. http://dx.doi.org/10.1039/b906827a

New structure of gas hydrate: paper in PNAS (March 31/09)

Xe hydrateA research team from the Steacie Institute for Molecular Sciences (NRC Canada) and their colleagues from Oak Ridge, Stony-Brook, and Argonne, are reporting synthesis and characterization of a new structure of gas hydrate, previously known only hypothetically. Static and magic angle spinning 129Xe NMR was instrumental in this research, and had provided strong confirmation of the structural analysis.

L. Yang, C.A. Tulk, D.D. Klug, I.L. Moudrakovski, C.I. Ratcliffe, J.A. Ripmeester, B.C. Chakoumakos, L. Ehm, C.D. Martin, and J.B. Parise, "Synthesis and characterization of a new structure of gas hydrate," Proc. Natl. Acad. Sci. USA 106 (2009) online. http://dx.doi.org/10.1073/pnas.0809342106