ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Ab initio MO calculations including electron correlation with the 4-31G and 4-31G** 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 MP4/4-31G**//RHF/4-31G** 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.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560440302
