Theoretical study on the photochromic cycloreversion reactions of dithienylethenes; on the role of the conical intersections

Yukako Asano, Akinori Murakami, Takao Kobayashi, Alexander Goldberg, Dominique Guillaumont, Satoshi Yabushita, Masahiro Irie, Shinichiro Nakamura

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Abstract

The mechanism of the photochromic cycloreversion reactions is theoretically examined in a model system of dithienylethenes by means of the CASSCF and CASPT2 methods. The structures of its conical intersections (CIs), which are the branching points of the internal conversions, were obtained. The analyses of the minimum energy paths from the Franck-Condon states and the CI points suggest that the cycloreversion reaction occurs during the intramolecular vibrational energy redistribution (IVR) toward the quasi-equilibrium on the 2A state. The current study of the model system will provide a basic insight for the photochromic molecular design.

Original languageEnglish
Pages (from-to)12112-12120
Number of pages9
JournalJournal of the American Chemical Society
Volume126
Issue number38
DOIs
Publication statusPublished - 2004 Sep 29

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Theoretical study on the photochromic cycloreversion reactions of dithienylethenes; on the role of the conical intersections. / Asano, Yukako; Murakami, Akinori; Kobayashi, Takao; Goldberg, Alexander; Guillaumont, Dominique; Yabushita, Satoshi; Irie, Masahiro; Nakamura, Shinichiro.

In: Journal of the American Chemical Society, Vol. 126, No. 38, 29.09.2004, p. 12112-12120.

Research output: Contribution to journalArticle

Asano, Yukako ; Murakami, Akinori ; Kobayashi, Takao ; Goldberg, Alexander ; Guillaumont, Dominique ; Yabushita, Satoshi ; Irie, Masahiro ; Nakamura, Shinichiro. / Theoretical study on the photochromic cycloreversion reactions of dithienylethenes; on the role of the conical intersections. In: Journal of the American Chemical Society. 2004 ; Vol. 126, No. 38. pp. 12112-12120.
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