With the use of four different quantum-chemical methods of density functional theory and the basis TZVP calculated from Koopmans theorem first ionization potentials of molecules 28 aromatic nitro compounds (nitrobenzene and its monofunctional derivatives). Studied correlations of the ionization potential with the length and bond dissociation energy C-NO 2.
квантово-химический расчет, ароматические нитросоединения, потенциал ионизации, quantum-chemical calculation, aromatic nitro compounds, the ionization potential
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