Semi-empirical quantum chemical study of the mechanism of [2H]-chromene photoconversion

被引：2

作者：

Chuev, II

Aldoshin, SM

Samat, A

Maurel, F

Aubard, J

机构：

[1] Univ Mediterranee, Fac Sci Luminy, CNRS UMR 6114, F-13288 Marseille 9, France

[2] Russian Acad Sci, Inst Problems Chem Phys, Chernogolovka 142432, Moscow Region, Russia

[3] Univ Paris 07, ITODYS, CNRS ESA 7086, F-75005 Paris, France

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2001年 / 548卷

关键词：

2H]-chromene; semi-empirical study; photoreaction; reaction coordinate; non-adiabatic interaction;

D O I：

10.1016/S0166-1280(01)00516-4

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：

Semi-empirical quantum chemical investigations of three [2H]-chromene compounds with similar molecular structures but with different numbers of photoisomers were carried out. The reaction coordinates of pyran-ring cycle opening in the ground and the first excited singlet states were calculated. The mechanism of formation of different photoproduct isomers is suggested and the influence of [2H] chromene structure on the distribution of these isomers was studied. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：123 / 132

页数：10

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