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Theoretical investigation of oxygen-17 NMR shielding and electric field gradients in glutamic acid polymorphs
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UNSPECIFIED. (2004) Theoretical investigation of oxygen-17 NMR shielding and electric field gradients in glutamic acid polymorphs. JOURNAL OF PHYSICAL CHEMISTRY A, 108 (28). pp. 6032-6037. ISSN 1089-5639
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Official URL: http://dx.doi.org/10.1021/jp049362+
Abstract
We present an assignment of the experimental O-17 NMR shielding parameters for L-glutamic acid(.)HCl (Lemaitre, V.; Pike, K. J.; Watts, A.; Anupold, T.; Samoson, A.; Smith, M. E.; Dupree, R. Chem. Phys. Lett. 2003, 371, 91) based on first-principles quantum mechanical calculations. We use density functional theory and the gauge-including projector-augmented wave method (Pickard, C. J.; Mauri, F. Phys. Rev. B 2001, 63, 245101), which treats the true periodic nature of the crystal structure. We perform further theoretical calculations on a range of glutamic acid polymorphs and draw general conclusions about the influence of hydrogen bonding on O-17 NMR shielding parameters.
| Item Type: | Journal Article |
|---|---|
| Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
| Journal or Publication Title: | JOURNAL OF PHYSICAL CHEMISTRY A |
| Publisher: | AMER CHEMICAL SOC |
| ISSN: | 1089-5639 |
| Date: | 15 July 2004 |
| Volume: | 108 |
| Number: | 28 |
| Number of Pages: | 6 |
| Page Range: | pp. 6032-6037 |
| Identification Number: | 10.1021/jp049362+ |
| Publication Status: | Published |
| URI: | http://wrap.warwick.ac.uk/id/eprint/8217 |
Data sourced from Thomson Reuters' Web of Knowledge
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