Charge-Transfer Transitions in Twisted Stilbenoids:  Interchangeable Features and Generic Distinctions of Single- and Double-Bond Twists

The charge-transfer transitions relevant to single- and double-bond photochemical twisting have been studied in the framework of the biradicaloid state theory using the AM1 method for a family of donor−acceptor-substituted stilbenoids and a series of sparkle-simulated model stilbenes. Features in co...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2007-03, Vol.111 (11), p.2035-2039
Main Authors: Dekhtyar, M, Rettig, W
Format: Article
Language:English
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Summary:The charge-transfer transitions relevant to single- and double-bond photochemical twisting have been studied in the framework of the biradicaloid state theory using the AM1 method for a family of donor−acceptor-substituted stilbenoids and a series of sparkle-simulated model stilbenes. Features in common and mutually interchangeable properties for the two transition types as well as their peculiarities are revealed; they are considered in relation to the varied donor−acceptor strength of the substituents, with particular attention given to the occurrence of S0−S1 state conical intersections. The difference in critical points at which the conical intersections occur for double-bond and single-bond twisted stilbenoids is shown to be related to the splitting of the cyanine limit of their planar counterparts.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp0676484