Rotational isomerization of dithienylethenes: A study on the mechanism determining quantum yield of cyclization reaction

被引：44
作者：
Goldberg, A
Murakami, A
Kanda, K
Kobayashi, T
Nakamura, S
Uchida, K
Sekiya, H
Fukaminato, T
Kawai, T
Kobatake, S
Irie, M
机构：
[1] Mitsubishi Chem Corp, MCC, Grp Sci & Technol Res Ctr 1000, Aoba Ku, Yokohama, Kanagawa 2278502, Japan
[2] Ryukoku Univ, Fac Sci & Technol, Dept Chem Mat, Otsu, Shiga 5202194, Japan
[3] Kyushu Univ, Fac Sci, Dept Chem, Higashi Ku, Fukuoka 8128581, Japan
[4] Kyushu Univ, Grad Sch Engn, Dept Chem & Biochem, Higashi Ku, Fukuoka 8128581, Japan
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2003年 / 107卷 / 25期
关键词：
D O I：
10.1021/jp0213553
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：
Aiming at the improvement of the photochemical performance of dithienylethenes, we present an analysis of the parameters that influence the quantum yield. We address some basic features of the ground-state potential energy surface of the photochromic dithienylethenes, showing the existence of three to five rotational conformers. Among those, only one is reactive. The energetical ordering and energy gaps between different conformers are investigated. The calculated results were compared to X-ray, proton NMR, and absorption spectra.
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收藏
页码：4982 / 4988
页数：7
相关论文
共 21 条
[1]   Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model [J].
Barone, V ;
Cossi, M .
JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (11) :1995-2001
[2]   Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold [J].
Casida, ME ;
Jamorski, C ;
Casida, KC ;
Salahub, DR .
JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (11) :4439-4449
[3]  
FRISCH MJ, 2000, GAUSSIAN 99 DEV VERS
[4]   Three-dimensional erasable optical memory using a photochromic diarylethene single crystal as the recording medium [J].
Fukaminato, T ;
Kobatake, S ;
Kawai, T ;
Irie, M .
PROCEEDINGS OF THE JAPAN ACADEMY SERIES B-PHYSICAL AND BIOLOGICAL SCIENCES, 2001, 77 (02) :30-35
[5]   An ab initio MO study of the photochromic reaction of dithienylethenes [J].
Guillaumont, D ;
Kobayashi, T ;
Kanda, K ;
Miyasaka, H ;
Uchida, K ;
Kobatake, S ;
Shibata, K ;
Nakamura, S ;
Irie, M .
JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (31) :7222-7227
[6]   Reversible surface morphology changes of a photochromic diarylethene single crystal by photoirradiation [J].
Irie, M ;
Kobatake, S ;
Horichi, M .
SCIENCE, 2001, 291 (5509) :1769-1772
[7]  
IRIE M, 2000, CHEM REV, V100, P1965
[8]   Photochromism of 1,2-bis(2,5-dimethyl-3-thienyl)perfluorocyclopentene in a single crystalline phase [J].
Kobatake, S ;
Yamada, T ;
Uchida, K ;
Kato, N ;
Irie, M .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1999, 121 (11) :2380-2386
[9]  
McQuarrie D. A, 2000, STAT MECH
[10]   THERMALLY IRREVERSIBLE PHOTOCHROMIC SYSTEMS - A THEORETICAL-STUDY [J].
NAKAMURA, S ;
IRIE, M .
JOURNAL OF ORGANIC CHEMISTRY, 1988, 53 (26) :6136-6138
123