|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
David
Bryce (Department of Chemistry) 
Christian
Detellier (Department of Chemistry)
Natalie
Goto (Department of Chemistry)
Glenn
Facey (NMR Facility, Faculty of Science)
University
of Ottawa NMR Facility Blog (Glenn Facey)
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
Student Recognition (May 25/10)
Fred
Perras (Bryce
Group, University of Ottawa) has been awarded the CSC prize
for his poster entitled "Exploring the Validity of Common Assumptions
Made in the Characterization of J Coupling Tensor Anisotropies" which
was presented at the Ottawa-Carleton Chemistry Institute Day on May 28,
2010.
Rob Attrell (Bryce
Group, University of Ottawa) has been awarded the 2010 Hypercube
Scholar prize for his honours thesis entitled "A Solid-State
Halogen NMR and Computational Study of Quadrupolar and Chemical Shift Tensors
in Anilinium Halide Salts Exhibiting Halogen Bonding".
About the prize: Hypercube Inc. provides an award to the student
whose prospective graduate studies program entails significant molecular
modelling. The award consists of a framed certificate and a copy of the
HyperChem software package.
Share your students success with the Canadian NMR community (E-mail).
Radio-Canada: interview with David Bryce (May 22/10)
Les Chercheurs
Dans le cadre de notre série sur les Chercheurs, nous recevons cette semaine David Bryce, professeur agrégé au Département de chimie et chercheur au Centre de recherche et d'innovation en catalyse de l'Université d'Ottawa (Radio-Canada).
Natural Sciences and Engineering Research Council of Canada (NSERC) has announced results of the 2010 NSERC competition in the Discovery Grants Program (DG), Research Tools and Instruments Grants (RTI) and Scholarship programs. Among grant recipients
David
Bryce's (University of Ottawa) NSERC Discovery Grant has been renewed
at $61000 per year for 5 years.
The National Ultrahigh-Field NMR Facility
for Solids has received NSERC RTI funding for a cryogen-free cooler for
the 900 MHz NMR spectrometer. Once installed, the sample cooler will provides
powerful, stable and reliable cryogen-free cooling down to -80oC to samples
in existing MAS and static NMR probes. This successful application to NSERC
was a collaborative effort of three of the Facility users, David Bryce
(University of Ottawa), Roderick Wasylishen (University of Alberta),
and John Ripmeester (Carleton University).
Share your success with the Canadian NMR community (E-mail).
Dear NMR colleagues,
Gillian Goward and myself are organizing a symposium entitled "Solid-State NMR: Methods and Applications" at the 93rd Canadian Chemistry Conference and Exhibition in Toronto. The symposium is scheduled for the afternoon of Sunday, May 30 and all day Monday, May 31.
I would like to encourage you and your students to consider submitting abstracts for 20-minute talks and/or posters through the following link:
http://www.csc2010.ca/program/submit_abstract.html
The deadline for abstract submissions is February 15.
Confirmed speakers: Alex Bain (McMaster), Andreas Brinkmann (NRC-SIMS), Arno Kentgens (Radboud University, Nijmegen), Gang Wu (Queen's), Gillian Goward (McMaster), John Ripmeester (NRC-SIMS), Josef Zwanziger (Dalhousie), Kristopher Ooms (The King's University College, Edmonton), Marek Pruski (Iowa), Megan Spence (Pittsburgh), Peter MacDonald (Toronto), Robert Schurko (Windsor), Roderick Wasylishen (Alberta), Scott Kroeker (Manitoba), Simon Sharpe (Sick Kids), Timothy Cross (National High Magnetic Field Laboratory, Tallahassee), Vladimir Ladizhansky (Guelph)
Thank you, and we look forward to seeing you in Toronto!
Dave Bryce (web)
The National Ultrahigh-Field NMR Facility for Solids Annual Workshop will take place on Saturday May 29.
Friday, September 4, 2009, at 11:30 am
University of Ottawa (D’Iorio Hall, room 214)
Prof. Gillian Goward (McMaster) "Ion Dynamics and Transport Phenomena in Materials for Energy Storage and Conversion" (inquire with David Bryce)
web: http://www.chemistry.mcmaster.ca/people/faculty/goward/index.html
 |
This high-profile special issue of PCCP guest-edited by Paul Hodgkinson (Durham, UK) and Stephen Wimperis (Glasgow, UK) will be presented to the participants of the upcoming 6th Alpine Conference on Solid-State NMR in September 2009 (conference web-site). Among many excellent reviews and research papers highlighting recent trends and progress in the field of solid-state NMR spectroscopy there are four by Canadian researchers, including the front cover article by Gang Wu and colleagues from Queen's. Physical Chemistry Chemical Physics, volume 11, issue 32, 2009 |
Pedro M. Aguiar, Michael J. Katz, Daniel B. Leznoff and Scott Kroeker, "Natural abundance 13C and 15N solid-state NMR analysis of paramagnetic transition-metal cyanide coordination polymers," Physical Chemistry Chemical Physics 11 (2009) 6925-6934. (Invited Article, Themed Issue) http://dx.doi.org/10.1039/b907747b
Jianfeng
Zhu, Amanda J. Geris and Gang Wu, "Solid-state 17O NMR as a sensitive
probe of keto and gem-diol forms of alpha-keto acid derivatives," Physical
Chemistry Chemical Physics 11 (2009) 6972-6980.
(Cover Article, Themed
Issue) http://dx.doi.org/10.1039/b906438a
Rebecca P. Chapman and David L. Bryce, "Application of Multinuclear Magnetic Resonance and Gauge-Including Projector-Augmented Wave Calculations to the Study of Solid Group 13 Chlorides," Physical Chemistry Chemical Physics 11 (2009) 6987-6998. (Invited Article, Themed Issue) http://dx.doi.org/10.1039/b906627f
Luke
A. O'Dell and Robert 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. (Invited Article, Themed
Issue) http://dx.doi.org/10.1039/b906114b
 |
Quadrupolar
halogens find widespread use i.e. in pharmaceutical formulations.
Solid-state NMR provides a direct mean to probe local halogen |
Rebecca
P. Chapman, Cory M. Widdifield and David
L. Bryce,
"Solid-State NMR of Quadrupolar Halogen Nuclei," Progress
in Nuclear Magnetic Resonance Spectroscopy 55 (2009) 215–237.
(Invited Review) http://dx.doi.org/10.1016/j.pnmrs.2009.05.001
 |
Cory Widdifield, Rebecca Chapman, and David Bryce from the University of Ottawa have just published a long-awaited review in Annual Reports on NMR Spectroscopy on solid-state NMR of quadrupolar halogen nuclei. This review will be of interest not only to material scientists and NMR spectroscopists, but also to students and those just learning about solid-state NMR of half-integer quadrupolar nuclei. |
If you use Gaussian to help interpret your solid-state NMR Sam Adiga, Dom
Aebi and David Bryce (University of Ottawa) have written a computer program
called “EFGShield” which parses and summarizes Gaussian output files
containing shielding and EFG data. The program provides results which are
directly comparable to data extracted through simulations of experimental
spectra using programs such as WSOLIDS (e.g., quadrupolar coupling constants,
Euler angles, etc.).
S. Adiga, D. Aebi, and D.L. Bryce, "EFGShield: A Program for Parsing
and
Summarizing the Results of Electric Field Gradient and Nuclear Magnetic Shielding
Tensor Calculations," Can. J. Chem. 85 (2007) 496-505 (link).
Updated Version 2.3 includes:
1. Built-in quadrupole moments have been updated to reflect Pyykkö's
most recent recommendations
2. The program can now handle files containing up to 900 atoms.
3. Several equivalent sets of Euler angles are outputted rather than
just one representative set.
4. Minor bug fix for Euler angles in highsymmetry environments.
If you are interested, you can download the program here
http://www.catalysis.uottawa.ca/EFGShield-download.php
Please contact me if you have any questions or comments.
Dave Bryce
http://www.science.uottawa.ca/~dbryc159/
Our sincere congratulations to all the winners of the 2009 NSERC competitions in the Discovery Grants Program (DG), Research Tools and Instruments Grants (RTI), the Major Resources Support Program (MRS) and Scholarship programs.
David Bryce (University of Ottawa) received NSERC RTI funding for laboratory equipment (glovebox).
Becky Chapman (University of Ottawa) has been awarded a NSERC Alexander Graham Bell Canada Graduate Scholarship. She joins Cory Widdifield as the second member of Dave Bryce's group to receive this prestigious scholarship.
Share your success with the Canadian NMR community (E-mail).
 |
David Bryce (University of Ottawa) has been promoted with tenure to the rank of Associate Professor. Join us in congratulating Dave with this well deserved promotion! |
Last week our colleagues from the University of Ottawa took delivery of a Bruker AVANCE III 400 NMR spectrometer for solids (photos), to complement the Bruker AVANCE III 200 NMR spectrometer installed there in September 2008. This major hardware acquisition has been made possible thanks to the CFI Leaders Opportunity Fund award to Prof. David Bryce (Chemistry). Congratulations, Dave !
In total there are now seven NMR instruments at the uOttawa campus (8, including the Bruker AVANCE II 900 at the National NMR Facility for Solids), to keep Glenn and Cheryl very busy for a long time to come.
web
(NMR Facility): http://www.science.uottawa.ca/nmr/
The University of Ottawa is one of Canada's principal comprehensive, research-intensive, postsecondary institutions. Its campus community totals more than 35,000 full-time students, faculty and staff living, working and studying in both of Canada's official languages in a thoroughly cosmopolitan milieu. We are proud to call ourselves "Canada's university." The researchers at the Faculty of Science are involved in a number of multi-disciplinary centers and institutes. Over the years, the Faculty has invested in several outstanding facilities such as mass spectrometry, NMR, x-ray, geochemistry and isotopic analytical laboratories. A number of services have been established in collaboration with other universities, provincial and federal governments, including the National Solid-State NMR Facility for Solids.
Media inquiries: Sophie Nadeau, Media Relations Officer, (613) 562-5800 ext 3137