Medlin, Liam, Brown, Steven and Pham, Tran (2023) Understanding anisotropic properties of amino acids and their salts by DFT CASTEP NMR using functionals RSCAN versus PBE. In: The 62nd Annual Meeting of the NMR Society of Japan (2023), Kanagawa, Japan, 07-09 Nov 2023
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Abstract
The combination of experimental solid-state NMR and computational techniques in NMR crystallography have the potential to help understand the stability of the overall pharmaceutical formulation. The aim of the presented research is to evaluate whether the RSCAN meta-GGA functional can be used in place of the more common PBE GGA functional when carrying out GIPAW calculations of 13C chemical shift anisotropy. We are developing an analytical tool using solid-state NMR to assess the protonation state of the carboxyl group in salts between amino acids and small molecule pharmaceuticals containing weakly acidic groups, such as phosphate prodrugs or phenol groups, where there may be some uncertainty as to which acid group is deprotonated.
| Item Type: | Conference Item (Poster) |
|---|---|
| Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
| Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Physics |
| Library of Congress Subject Headings (LCSH): | Nuclear magnetic resonance, Solid state physics, Crystallography, Crystallography -- Computer programs, Nuclear magnetic resonance spectroscopy, Amino acids |
| Publisher: | NMR Society of Japan |
| Official Date: | November 2023 |
| Dates: | Date Event November 2023 Completion |
| Status: | Peer Reviewed |
| Publication Status: | Published |
| Access rights to Published version: | Restricted or Subscription Access |
| Date of first compliant deposit: | 22 January 2024 |
| Date of first compliant Open Access: | 22 January 2024 |
| Conference Paper Type: | Poster |
| Title of Event: | The 62nd Annual Meeting of the NMR Society of Japan (2023) |
| Type of Event: | Conference |
| Location of Event: | Kanagawa, Japan |
| Date(s) of Event: | 07-09 Nov 2023 |
| Related URLs: | |
| URI: | https://wrap.warwick.ac.uk/182600/ |
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