Photochemical ring opening and closing of three isomers of diarylethene: Spin-flip time-dependent density functional study

Miho Isegawa, Keiji Morokuma

研究成果: Contribution to journalArticle査読

11 被引用数 (Scopus)

抄録

The reaction mechanism of photochemical ring opening and closing transformation was investigated for diarylethene (DAE), which works as a molecular switch and photodevice. Spin-flip time-dependent density functional theory is employed to map the potential energy surfaces and to elucidate the photochemical mechanism of three isomers (normal, inverse, and mixed types) of 1,2-dithienylethene, a model DAE. The potential energy characteristics including the minimum-energy conical intersection reveals the origin of different product preferences of the three isomers. For the normal type, the excited state from either closed or open form reaches the same conical intersection that gives preferentially the closed product. The inverse type preferentially gives the closed product. The mixed type has two pathways that are easily convertible, and both open and closed reactants give both open and closed products.

本文言語英語
ページ(範囲)4191-4199
ページ数9
ジャーナルJournal of Physical Chemistry A
119
18
DOI
出版ステータス出版済み - 5 7 2015
外部発表はい

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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