Semi-empirical PM3 treatment of diaryl and dialkyl triazene decomposition in acid media

The PM3 method investigates a proposed mechanism for 1,3-diphenyltriazene decomposition in acid media. Geometries, energies and heats of formation for a series of substituted 1,3-diphenyltriazenes and their decomposition products are calculated. The aryl-ring substituent effects on bond lengths, hea...

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Bibliographic Details
Published in:Journal of molecular structure. Theochem 2001-01, Vol.535 (1), p.217-234
Main Authors: Rakotondradany, F, Williams, C.I, Whitehead, M.A, Jean-Claude, B.J
Format: Article
Language:English
Subjects:
Dialkyl triazine
Diaryl triazene
PM3 method
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Summary:The PM3 method investigates a proposed mechanism for 1,3-diphenyltriazene decomposition in acid media. Geometries, energies and heats of formation for a series of substituted 1,3-diphenyltriazenes and their decomposition products are calculated. The aryl-ring substituent effects on bond lengths, heats of formation, and the stabilities of the 1,3-diphenyltriazenes are determined. Molecular orbitals are given. Calculated geometries, energies and heats of formation for a series of 1,3-dimethyltriazenes are related to experimental data and compared with 1,3-diphenyltriazene calculations.
ISSN:0166-1280
1872-7999
DOI:10.1016/S0166-1280(00)00595-9