Characterization of the structure, electronic conjugation and vibrational spectra of the radical anions of p- and m-dinitrobenzene: a quantum chemical study
نویسنده
چکیده
The structure, charge distribution and electronic coupling between the functional groups, caused by the conversion of two main nitrobenzenes (pand m-dinitrobenzene) into radical anions was studied at B3LYP/6-311++G** level. The vibrational spectra of the neutral compounds and the radical anions, which are closely related to the structural and electronic changes, were also studied and discussed. The enhanced vibrational coupling between the nitro groups in the radical anion species was described on the basis of force field analysis and frequency reduction upon radicalization. The electronic density analysis showed that in both cases the nitro groups bear equal parts of the additional electron: 0.36 e –
منابع مشابه
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