First-principles simulation of the photoreaction of a capped azobenzene: The rotational pathway is feasible

被引：35

作者：

Nonnenberg, Christel

Gaub, Hermann

Frank, Irmgard ^{[1
]}

机构：

[1] Univ Munich, Dept Chem & Biochem, D-81377 Munich, Germany

[2] Univ Munich, Dept Phys, D-80799 Munich, Germany

来源：

CHEMPHYSCHEM | 2006年 / 7卷 / 07期

关键词：

azo compounds; isomerization; molecular dynamics; photochemistry;

D O I：

10.1002/cphc.200600080

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：

We present first-principles molecular dynamics simulations of arzobene and a sterically hindered derivative in the first excited state. The restricted open-shell Kohn-Sham (ROKS) approach is employed to describe the motion in the lowest excited state. The rotational pathway is observed in the molecular dynamics simulations for both azobenzene and its azacrown ether capped derivative.

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页码：1455 / 1461

页数：7

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