Abstract
The structure of the 1,3-dinitrobenzene dianion in the ground and lowest excited electron states was studied by quantum chemical methods. The dianion, unlike the radical anion, is characterized by the symmetrical structure in both the ground triplet (3B1) and lowest excited singlet (1A1) states. The wave function of the singlet state has the biradical character to a great extent. The singlet-triplet splitting calculated by the CASSCF and MRMP2 methods is 6 and 2 kcal mol−1, respectively.
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Schedule a callMore From: Bulletin of the Academy of Sciences of the USSR, Division of chemical science
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