Some particularities of influence of molecular structure on energy of dissociation for C-NO 2 bond, and also on activation energy of radical mechanism of thermal decomposition for о-nitrotoluene, 2,3-, 2,4-, 2,5-, 2,6-dinitrotoluenes and for 2,4,6-trinitrotoluene are considered. The computed values of formation enthalpies for nitrotoluenes, of produced during the homolytical break of C-NO 2 bond radicals, of energy of dissociation for such bond, and of entropy of radical decomposition reaction are presented. Obtained using the various quantum-chemical methods (B3LYP with the sets of basic functions 6-31G(d,p), 6-31+G(2df,p); B98/6-31G(d,p); wB97XD/TZVPp) are in good agreement with each other. This is correct both for absolute values and for changes in row of nitrotoluenes. For example, the correlation coefficients between the values of formation enthalpies of nitrotoluenes, obtained using B3LYP/6-31+G(2df,p) and other methods, are equal to 0,98-0,99.
квантово-химический расчет, нитротолуол, механизмы реакций, термическое разложение, quantum-chemical computation, nitrotoluene, mechanisms of reactions, thermal decomposition
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