With using B3LYP/6-31G(d,p) method are calculated the formation enthalpies of a number of aminonitrobenzenes, the radicals formed in the radical decomposition of C–NO 2 and C–NH 2 bonds, as well as the dissociation energies of this bonds. The combined influence of donor and acceptor substituents are analyzed.
квантово-химический расчет, нитроанилин, энтальпия образования, энергия диссоциации, quantum-chemical calculation, nitroaniline, enthalpy of formation, dissociation energy
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