TYC@UCL Lunchtime Get-Together: NMR Crystallography – A New Tool for Solving Crystal Structures

Maria Baias

New York University Abu Dhabi

Friday 1st June 2018
Time: 1-2pm
Venue: UCL Physics & Astronomy Building, Room A1/A3 physics, followed by lunch in room A13 (both top floor)
Contact: Karen Stoneham
Tel: 0207 679 7306

The development of NMR crystallography, a method that employs a combined experimental and computational approach for structural elucidation of powdered crystalline materials, opened new paths into exploring pharmaceutical polymorphism [1,2]. Solid-state NMR investigation of pharmaceutical drugs is faced with two main drawbacks: the low sensitivity of NMR experiments involving nuclei such as 13C, 15N at natural abundance and long 1H longitudinal relaxation times of many pharmaceuticals. The consequence of these cumulative effects is a very long experimental time for signal averaging required to obtain sufficiently high signal-to-noise ratio in two-dimensional NMR spectra, which are essential for the unambiguous chemical shift assignment of the investigated structure.

Our research is centered on further developing NMR crystallography by using new experimental and computational techniques that are more appropriate for studying complex molecular crystals. For this purpose we make use of the developments in Dynamic Nuclear Polarization (DNP)-enhanced solid-state NMR [3] to reduce the experimental time, allowing us to tackle more complex structures. This will help us study polymorphism in a wider range of materials.

1. Baias, M.; Widdifield, C.M.; Dumez, J.N.; Thompson, H.P.G.; Cooper, T.G.; Salager, E.; Bassil, S.; Stein, R.S.; Lesage, A.; Day, G.M.; Emsley, L. Phys. Chem. Chem. Phys. 2013, 15, 8069-8080.

2. Baias, M.; Dumez, J. N.; Svensson, P. H.; Schantz, S.; Day, G. M.; Emsley, L. J. Am. Chem. Soc. 2013, 135, 17501-17507.

3. Rosay, M.; Blank, M.; Engelke, F.; J. Magn. Reson. 2016, 264, 88-98.

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    Maria Baias

    Maria Baias is an Assistant Professor of Chemistry at New York University Abu Dhabi. Originally from Romania, she did her undergrad studies in Medical Physics, and a Master in Biophysics and Medical Physics in Romania, followed by a PhD in Nuclear Magnetic Resonance at RWTH-Aachen University in Germany. She did three postdocs in various research areas: the first one in computational crystal structure prediction at University College London with Chris Pickard, the second one in developing NMR crystallography at ENS Lyon in France, and the third one in protein NMR at the Weizmann Institute of Science in Israel. Her current research interests consist of developing the NMR crystallography protocol and developing an instrumental setup for high-pressure solid-state NMR experiments in situ under magic angle spinning. She is also working on using scientific methods to help with the conservation of cultural heritage. You can find out more information here: mariabaias.com


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