An ab initio MO study of the photochromic reaction of dithienylethenes

被引：108

作者：

Guillaumont, D

Kobayashi, T

Kanda, K

Miyasaka, H

Uchida, K

Kobatake, S

Shibata, K

Nakamura, S

Irie, M

机构：

[1] Mitsubishi Chem Corp, Sci & Technol Grp, Aoba Ku, Yokohama, Kanagawa 2278502, Japan

[2] Mitsubishi Chem Corp, Technol Res Ctr, Yokohama, Kanagawa 2278502, Japan

[3] Mitsubishi Chem Corp, JST, ACT, Yokohama, Kanagawa 2278502, Japan

[4] Osaka Univ, Grad Sch Engn Sci, Dept Chem, Toyonaka, Osaka 5608531, Japan

[5] Ryukoku Univ, Fac Sci & Technol, Kyoto, Japan

[6] CREST, Higashi Ku, Fukuoka 8128581, Japan

[7] Kyushu Univ, Grad Sch Engn, Dept Chem & Biochem, Higashi Ku, Fukuoka 812, Japan

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2002年 / 106卷 / 31期

关键词：

D O I：

10.1021/jp021060p

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

An ab initio MO study on a model system for photochromic compounds containing a dithienylethene unit is presented. On the basis of the obtained potential energy profile, a rationalization is provided for the proposed mechanism of the experimentally observed stepwise multiphoton process in the ring-opening cycloreversion reaction. An explanation, which correlates the experimental quantum yields with the calculated properties as a function of substituent effects, is provided. A method has been developed which can be utilized as a guiding principle for future molecular design.

引用

页码：7222 / 7227

页数：6

共 31 条

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