On the multiplicity of cathodically generated dianions of dinitrobenzenes |
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| Authors: | M A Syroeshkin M N Mikhailov A S Mendkovich A I Rusakov |
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| Institution: | (1) Fachbereich Chemie and Zentrum für Materialwissenschaften, Philipps-Universität, Marburg, Hans-Meerweinstrasse 1, Germany, 35043;(2) Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Sofia, Bl. 11, Bulgaria, 1113 |
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| Abstract: | The results of DFT calculations indicate that the triplet state of 1, 3-dinitrobenzene, unlike that of other isomers, is thermodynamically
more stable than the singlet one. This conclusion is confirmed by the comparison of the theoretical calculation results for
the thermodynamics of formation of dinitrobenzene dianions with the experimental values obtained by cyclic voltammetry. |
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