By density functional theory B3LYP performed quantum-chemical study of the mechanism of elimination of water from the aci-form nitrobutanes. The transition states found for the isomerization of aci-form nitrobutanes in nitrosoderivatives. A comparison studied of the relative energies of the aci-forms nitrobutanes .
аци-форма нитробутана, квантово-химический расчет, переходное состояние, aci-form nitrobutane, radical cation, quantum-chemical calculations, transition state
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