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

研究成果: Article査読

104 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)12112-12120
ページ数9
ジャーナルJournal of the American Chemical Society
126
38
DOI
出版ステータスPublished - 2004 9月 29

ASJC Scopus subject areas

  • 触媒
  • 化学 (全般)
  • 生化学
  • コロイド化学および表面化学

フィンガープリント

「Theoretical study on the photochromic cycloreversion reactions of dithienylethenes; on the role of the conical intersections」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル