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Intramolecular hydrogen bonding of δ‐hydroxypentanoic acid
Author(s) -
Flock Michaela
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560560862
Subject(s) - intramolecular force , hydrogen bond , maxima and minima , ab initio , chemistry , conformational isomerism , computational chemistry , hydrogen , ab initio quantum chemistry methods , stereochemistry , molecule , organic chemistry , mathematics , mathematical analysis
Six symmetry‐unique local minima of δ‐hydroxypentanoic acid, which are stabilized by an intramolecular O ⃛ HOCO hydrogen bond, were located by ab initio self‐consistent field (restricted Hartree–Fock) calculations. The geometry data and hydrogen bond parameters of these conformers are presented together with the potential barriers for the various reaction paths. These data are compared to the previous studies on the smaller homologues and the results of investigations on ω‐amino acids of the same size. © 1995 John Wiley & Sons, Inc.