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Sergey V. Bondarchuk, Boris F. Minaev and Alexander Yu. Fesak Theoretical study of the triplet state aryl cations recombination: A possible route to unusually stable doubly charged biphenyl cations International Journal of Quantum Chemistry 113

Version of Record online: 4 JUL 2013 | DOI: 10.1002/qua.24509

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The chemical reactivity of diamagnetic molecules is largely determined by the properties of their triplet excited states rather than their closed-shell ground singlet state. As an example of this type of “spin-catalysis,” the self-recombination reaction of the triplet state 4-aminophenyl cations leads to the formation of the benzidine dication. The corresponding transition state is “reactant-like” and located at the Cipso[BOND]Cipso interatomic distance of 4.0 Å.

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