Croatica Chemica Acta, Vol. 61 No. 1, 1988.
Original scientific paper
Electron Transfer in Pre-reaction p-Quinonemethide-9,10 Dihydroxyanthracene Dianion System
Sergey G. Semenov
; Department of Quantum Chemistry, Leningrad University, 198904 Leningrad, USSR
Yuriy F. Sigolaev
; Department of Quantum Chemistry, Leningrad University, 198904 Leningrad, USSR
Sergey M. Shevchenko
; »Rudjer Bošković" Institute, 41000 Zagreb, Croatia, Yugoslavia
Abstract
The dependence of the electronic structure of p-quinonemethide-
9,1O-dihydroxyanthracene dianion system on interplane distance
and mutual orientation of the reactants was analyzed on the basis
of CNDO/S3 calculations. Mutual perturbation of donor's and acceptor's
electronic systems during parallel approaching of the reactants does not change qualitative conclusions about their reactivity based on the analysis of the electronic structure of individual molecules. The law energy of charge transfer transition indicates a high probability of electron transfer to be the first stage of the thermal chemical reaction.
Keywords
Hrčak ID:
175872
URI
Publication date:
28.4.1988.
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