With using B3LYP/6-31G(d,p) method are calculated enthalpy of formation hydroxynitrobenzene, radicals formed when disconnected C-NO 2 and the dissociation energy of this bond. The observed behaviors are analyzed.
квантово-химический расчет, нитрофенол, энергия диссоциации, quantum-chemical calculation, nitrophenol, dissociation energy
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