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Molecular‐orbital treatment of some heterocycles with three hetero‐atoms and their benzo‐derivatives
Author(s) -
AbuEittah Rafie H.,
Hamed Maher M.,
Nigm Abdullah,
ElAzhary Adel
Publication year - 1985
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.560280608
Subject(s) - tautomer , chemistry , computational chemistry , dipole , derivative (finance) , molecular orbital , total energy , stereochemistry , molecule , organic chemistry , psychology , displacement (psychology) , financial economics , economics , psychotherapist
Molecular‐orbital calculations, using the INDO procedures, were carried out on the tautomers of 1, 2, 4‐triazole and its benzo‐derivative as well as on 1, 2, 5‐oxadiazole and its benzo‐derivative. Calculations of the transition energy as well as the dipole moment helped to predict the predominant tautomer in an equilibrium mixture. The correspondence between the calculated and observed data is satisfactory. The results of calculations indicated some differences in the electronic structures of the tautomers of a compound.