Theoretical study on novel quantum yields of dithienylethenes cyclization reactions in crystals

Yukako Asano, Akinori Murakami, Takao Kobayashib, Seiya Kobatake, Masahiro Irie, Satoshi Yabushita, Shinichiro Nakamura

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

Novel quantum yields (QYs) of photochromic cyclization reactions are studied for 1,2-bis (2-methyl-5-phenyl-3-thienyl) perfluorocyclopentene (1) and 1,2-bis (2-methyl-1-benzothiophen-3-yl) perfluorocyclopentene (2). The difference of the QYs in crystals and hexane solution for the molecules 1 and 2 is explained by their initial geometries, the relaxation from the Franck-Condon states, the shapes of the potential energy surfaces of the ground state, and the geometry change by the large amplitude motions.

Original languageEnglish
Pages (from-to)227-234
Number of pages8
JournalJournal of Molecular Structure: THEOCHEM
Volume625
Issue number1-3
DOIs
Publication statusPublished - 2003 May 5

Keywords

  • Cyclization reaction
  • Dithienylethene
  • Environmental effect
  • Photochromic reaction
  • Quantum yield

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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    Asano, Y., Murakami, A., Kobayashib, T., Kobatake, S., Irie, M., Yabushita, S., & Nakamura, S. (2003). Theoretical study on novel quantum yields of dithienylethenes cyclization reactions in crystals. Journal of Molecular Structure: THEOCHEM, 625(1-3), 227-234. https://doi.org/10.1016/S0166-1280(03)00025-3