ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

CNDO/2 calculation of intramolecular hydrogen bond in 2-hydroxybenzenethiol, 1,2-benzenediol, and 1,2,3-benzenetriol

M. Remko

Polymer Institute, Slovak Academy of Sciences, 809 34 Bratislava

Abstract: The CNDO/2 method has been used for the study of hydrogen bond in 2-hydroxybenzenethiol, 1,2-benzenediol, and 1,2,3-benzenetriol. The results of the theoretical study of the strength of intramolecular hydrogen bond in compounds studied are in accordance with experimental data. Besides, the anions of 2-hydroxybenzenethiol and 1,2-benzenediol have been studied.

Full paper in Portable Document Format: 294a521.pdf

Chemical Papers 29 (4) 521–525 (1975)