AB-INITIO SCF INVESTIGATION OF GAMMA-AMINOBUTYRIC-ACID

Authors
RAMEK M FLOCK M
Citation
M. Ramek et M. Flock, AB-INITIO SCF INVESTIGATION OF GAMMA-AMINOBUTYRIC-ACID, Amino acids, 8(3), 1995, pp. 271-289
Citations number
46
Categorie Soggetti
Biology
Journal title
Amino acids → ACNP
ISSN journal
09394451
Volume
8
Issue
3
Year of publication
1995
Pages
271 - 289
Database
ISI
SICI code
0939-4451(1995)8:3<271:ASIOG>2.0.ZU;2-I
Abstract
The potential energy surface of the neutral form of gamma-aminobutyric acid was investigated by means of ab-initio 4-31G SCF calculations. G eometries, energies, and selected wave numbers of al 62 symmetry uniqu e local minima are reported. Intramolecular interactions and all react ions, which involve the intramolecular hydrogen bond, are discussed an d compared with those present in the homologues beta-alanine and glyci ne.