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NMR chemical shifts in amino acids: effects of environments in the condensed phase
- Issue Date
- Jul-2004
- Publisher
- PERGAMON-ELSEVIER SCIENCE LTD
- Keywords
- D. NMR chemical shift; A. Amino acid; A. Glycine; D. Hydrogen-bond
- Citation
- SOLID STATE COMMUNICATIONS, v.131, no.1, pp 15 - 19
- Pages
- 5
- Journal Title
- SOLID STATE COMMUNICATIONS
- Volume
- 131
- Number
- 1
- Start Page
- 15
- End Page
- 19
- ISSN
- 0038-1098
1879-2766
- Abstract
- We present calculations of NMR chemical shifts in crystalline phases of some representative amino acids such as glycine, alanine, and alanyl-alanine. We explore the effects of environment on the chemical shifts in selected glycine geometries ranging from the crystalline phase to completely isolated molecules. In the crystalline and dilute molecular limits, the calculated distinct NMR chemical shifts are attributed to intermolecular hydrogen-bonds and dipole electric field effects, respectively. (C) 2004 Elsevier Ltd. All rights reserved.
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