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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
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.