Theoretical Study on the Photochromic Cycloreversion Reactions of Dithienylethenes; on the Role of the Conical Intersections

Theoretical Study on the Photochromic Cycloreversion Reactions of Dithienylethenes; on the Role of the Conical Intersections

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 anal...

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Veröffentlicht in:Journal of the American Chemical Society 2004-09, Vol.126 (38), p.12112-12120
Hauptverfasser: Asano, Yukako, Murakami, Akinori, Kobayashi, Takao, Goldberg, Alexander, Guillaumont, Dominique, Yabushita, Satoshi, Irie, Masahiro, Nakamura, Shinichiro
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Chemistry
Exact sciences and technology
General and physical chemistry
Photochemistry
Physical chemistry of induced reactions (with radiations, particles and ultrasonics)
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container_end_page 12120
container_issue 38
container_start_page 12112
container_title Journal of the American Chemical Society
container_volume 126
creator Asano, Yukako
Murakami, Akinori
Kobayashi, Takao
Goldberg, Alexander
Guillaumont, Dominique
Yabushita, Satoshi
Irie, Masahiro
Nakamura, Shinichiro
description 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.
doi_str_mv 10.1021/ja035035o
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subjects Chemistry
Exact sciences and technology
General and physical chemistry
Photochemistry
Physical chemistry of induced reactions (with radiations, particles and ultrasonics)
title Theoretical Study on the Photochromic Cycloreversion Reactions of Dithienylethenes; on the Role of the Conical Intersections
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