Is solvated trans-azobenzene twisted or planar?

被引：50

作者：

Briquet, L

Vercauteren, DP

Perpète, EA

Jacquemin, D

机构：

[1] Fac Univ Notre Dame Paix, Lab Chim Theor Appliquee, B-5000 Namur, Belgium

[2] Fac Univ Notre Dame Paix, Lab Phys Chim Informat, B-5000 Namur, Belgium

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 417卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2005.09.119

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：

To arbitrate between previous conflicting theoretical and experimental results, a quantum-mechanical investigation of the ground-state geometry and UV spectrum of trans-azobenzene has been performed by using the Moller-Plesset approach and time-dependent density functional theory. It turns out that gas-phase Irans-azolbenzene is consistently predicted to be planar by the most accurate approaches. In solvent, the energy difference between planar and twisted trans-azobenzene is also negligible, although the twisted form tends to be favoured by a polar surrounding medium. These predictions are supported by comparisons between measured and predicted excitation energies. (c) 2005 Elsevier B.V. All rights reserved.

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页码：190 / 195

页数：6

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