| Full text | |
| Author(s): |
Total Authors: 3
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| Affiliation: | [1] Univ Estadual Campinas, Inst Chem, BR-13083970 Campinas, SP - Brazil
Total Affiliations: 1
|
| Document type: | Journal article |
| Source: | Chemical Physics; v. 387, n. 1-3, p. 85-91, AUG 25 2011. |
| Web of Science Citations: | 21 |
| Abstract | |
Glycine conformational preferences have mostly been explained as due to the formation of intramolecular hydrogen bonding, despite other possible relevant intramolecular interactions that may be present in this molecular system. This paper, within the framework of the quantum theory of atoms in molecules and natural bond orbital analysis, at the B3LYP/aug-cc-pVDZ level, shows that hydrogen bonding formally stabilizes just one of the glycine conformers. Indeed, these theoretical calculations suggest that both steric hindrance and hyperconjugative effects rule conformational preferences of this model compound and may not be ignored in discussions of amino acid conformational analyses. (C) 2011 Elsevier B.V. All rights reserved. (AU) | |
| FAPESP's process: | 09/02715-1 - NMR spectroscopy and theoretical calculations in the conformational analysis of some essential aminoacids and their N-acetylated derivatives |
| Grantee: | Rodrigo Antonio Cormanich |
| Support Opportunities: | Scholarships in Brazil - Master |