Premium
An Ab initio study of tautomerism between formhydroxamic acid and formhydroximic acid
Author(s) -
Yuanqi Tao,
Wengui Duan
Publication year - 1992
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.560440302
Subject(s) - tautomer , chemistry , intramolecular force , ab initio , electronic correlation , ab initio quantum chemistry methods , zero point energy , computational chemistry , hydrogen bond , stereochemistry , molecule , organic chemistry , physics , quantum mechanics
Ab initio MO calculations including electron correlation with the 4‐31 G and 4‐31 G ** basis sets were performed in order to study the formhydroxamic acid‐formhydroximic acid tautomerism. The geometries, relative energies, and activation energy of the tautomer and transition state were determined. Based on total‐energy calculations at the MP 4/4‐31 G **// RHF /4‐31 G ** plus the scaled zero‐point vibration energy level, the energy of formhydroxamic acid is determined to be lower than that of formhydroximic acid by 40.7 kJ/mol. The activation energy of the formhydroxamic acid‐formhydroximic acid tautomerism via a 1,3‐intramolecular hydrogen shift is 151.4 kJ/mol. © 1992 John Wiley & Sons, Inc.