A multiconfigurational study of anion-radical and dianion of 1,3-dinitrobenzene

作者: M.N. Mikhailov , A.S. Mendkovich , M.B. Kuzminsky , A.I. Rusakov

DOI: 10.1016/J.THEOCHEM.2007.09.006

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摘要: Abstract The CASSCF method was used to reveal the structure of anion-radical (AR) and dianion (DA) 1,3-dinitrobenzene in ground lowest excited states. calculations indicate presence two asymmetric (2A″) one C2v symmetric (2A2) structures AR. AR-2A″ is 4 kcal/mol more stable than AR-2A2 configuration. In contrast AR, DA triplet (3B1) singlet (1A1) states characterized by structure. wavefunction state biradical nature singlet–triplet splitting for equal 2 kcal/mol.

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