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Ab initio SCF investigation of the potential energy surface of 4‐aminobutanol
Author(s) -
Kelterer AnneMarie,
Ramek Michael
Publication year - 1993
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.560480846
Subject(s) - ab initio , potential energy surface , computational chemistry , surface (topology) , chemistry , physics , quantum mechanics , mathematics , geometry
Abstract Results of an ab initio SCF (4‐31G) study of the potential energy surface of 4‐aminobutanol are reported. Four different intramolecular hydrogen bonds are present in the various local minima: N … HO, NH … O, C 4 H … O, N … HC 1 . These interactions are discussed and compared with those present in the homologues 3‐aminopropanol and 2‐aminoethanol. © 1993 John Wiley & Sons, Inc.