TY - JOUR
T1 - Theoretical study on novel quantum yields of dithienylethenes cyclization reactions in crystals
AU - Asano, Yukako
AU - Murakami, Akinori
AU - Kobayashib, Takao
AU - Kobatake, Seiya
AU - Irie, Masahiro
AU - Yabushita, Satoshi
AU - Nakamura, Shinichiro
N1 - Funding Information:
The authors thank Dr A. Goldberg and Dr G. Treboux for discussions. This work was supported by ACT-JST. SY was supported by Grant-in-Aid for the 21st century COE program. "KEIO LCC" from the Ministry of Education, Culture, Sports, Science and Technology, Japan.
PY - 2003/5/5
Y1 - 2003/5/5
N2 - 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.
AB - 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.
KW - Cyclization reaction
KW - Dithienylethene
KW - Environmental effect
KW - Photochromic reaction
KW - Quantum yield
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U2 - 10.1016/S0166-1280(03)00025-3
DO - 10.1016/S0166-1280(03)00025-3
M3 - Article
AN - SCOPUS:0037696600
SN - 2210-271X
VL - 625
SP - 227
EP - 234
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
IS - 1-3
ER -