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Combined First-Principles Computational and Experimental Multinuclear Solid-State NMR Investigation of Amino Acids

✍ Scribed by Gervais, Christel; Dupree, Ray; Pike, Kevin J.; Bonhomme, Christian; Profeta, Mickaël; Pickard, Chris J.; Mauri, Francesco


Book ID
120709982
Publisher
American Chemical Society
Year
2005
Tongue
English
Weight
401 KB
Volume
109
Category
Article
ISSN
1089-5639

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Combined ab initio computational and exp
✍ Christel Gervais; Mickaël Profeta; Vincent Lafond; Christian Bonhomme; Thierry A 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 823 KB

## Abstract ^1^H, ^13^C, ^17^O and ^31^P NMR parameters, including chemical shift tensors and quadrupolar parameters for ^17^O, were calculated for phenylphosphonic acid, C~6~H~5~PO(OH)~2~, under periodic boundary conditions. The results are in very good agreement with experimental data and permit