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

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19 Citations (Scopus)


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
Issue number1-3
Publication statusPublished - 2003 May 5



  • 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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