Cooperating Dinitrogen and Phenyl Rotations in trans-Azobenzene Photoisomerization

被引：66

作者：

Gamez, Jose A. ^{[1
]}

Weingart, Oliver ^{[2
]}

Koslowski, Axel ^{[1
]}

Thiel, Walter ^{[1
]}

机构：

[1] Max Planck Inst Kohlenforsch, D-45470 Mulheim, Germany

[2] Univ Dusseldorf, Inst Theoret Chem & Comp Chem, D-40225 Dusseldorf, Germany

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2012年 / 8卷 / 07期

关键词：

LOWEST ELECTRONIC STATES; MOLECULAR-DYNAMICS; AB-INITIO; PHOTOCHEMICAL ISOMERIZATION; CIS-AZOBENZENE; MECHANISM; FLUORESCENCE; LIGHT; SPECTROSCOPY; ABSORPTION;

D O I：

10.1021/ct300303s

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：

Semiempirical OM2/MRCI surface-hopping simulations have been performed to study the trans-to-cis photoisomerization of azobenzene upon excitation to the S-1 state. The decay dynamics to the ground state shows an oscillatory pattern that can be attributed to an out-of-plane rotation of the N-2 moiety. The reaction is thus initially driven by N-2 rotation which triggers phenyl rotations around the C-N bonds. The cis isomer is produced most effectively when the phenyl rings rotate in phase. Mode-specific excitations cause variations in the computed decay times and product yields.

引用

页码：2352 / 2358

页数：7

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