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

The PM3 method investigates a proposed mechanism for 1,3-diphenyltriazene d ecomposition in acid media. Geometries, energies and heats of formation for a series of substituted 1,3-diphenyltriazenes and their decomposition prod ucts are calculated. The aryl-ring substituent effects on bond lengths, hea ts of formation, and the stabilities of the 1,3-diphenyltriazenes are deter mined. Molecular orbitals are given. Calculated geometries, energies and he ats of formation for a series of 1,3-dimethyl-triazenes are related to expe rimental data and compared with 1,3-diphenyltriazene calculations. (C) 2001 Elsevier Science B.V. All rights reserved.