The results of quantum-chemical study for mechanism of reaction of intramolecular transfer of hydrogen from methyl group to nitro-group for o-nitrotoluene, 2,3-, 2,4-, 2,5-, 2,6-dinitrotoluenes and for 2,4,6-trinitrotoluene are presented in this article. The study was performed using B3LYP and wB97XD methods, with various sets of basic functions. It is shown, that basic conclusions about the influence of substituents on the change in row of enthalpy of activation of formation reaction for aci-nitrocompounds are transmitted in concord by all used methods. According to estimation of all methods the minimal barrier of activation for all studied compounds is observed for 2,4,6-trinitrotoluene (159,0 kJ/mole, B3LYP/6-31+G(2df,p)). The maximal value obtained by computation using B3LYP/6-31+G(2df,p) method is predicted for о-nitrotoluene (169,3 kJ/mole),2,3-dinitrotoluene (171,4 kJ/mole) or for 2,5-dinitrotoluene (169,8 kJ/mole).
квантово-химический расчет, нитротолуол, механизмы реакций, термическое разложение, quantum-chemical computation, nitrotoluene, mechanisms of reactions, thermal decomposition
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