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Ab initio SCF structure investigation of β‐hydroxypropionic acid and 3‐aminopropionamide
Author(s) -
Cheng Vincent K. W.,
Flock Michaela,
Ramek Michael
Publication year - 1996
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/(sici)1097-461x(1996)57:5<929::aid-qua13>3.0.co;2-s
Subject(s) - intramolecular force , chemistry , ab initio , computational chemistry , ab initio quantum chemistry methods , alanine , stereochemistry , molecule , organic chemistry , amino acid , biochemistry
The potential energy surfaces of β‐hydroxypropionic acid and 3‐aminopropionamide have been investigated by means of RHF /4‐31 G calculations. Structures, reaction paths for internal rotations, and the respective energy barriers are reported. The influence of the various intramolecular interactions on structural and energetical properties is shown and compared to the results previously obtained for β‐alanine. © 1996 John Wiley & Sons, Inc.