With using B3LYP/6-31G(d,p) method are calculated the enthalpy of formation and the absolute entropy of the radicals formed in the radical decomposition of nitrophenols. These data were used to calculate the dissociation energies of C-NO2, and the entropy of the reaction. The observed behaviors are analyzed.
квантово-химический расчет, нитрофенол, энергия диссоциации, энтропия, quantum-chemical calculation, nitrophenol, dissociation energy, entropy
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