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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)

Tuesday, April 16, 2024

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