Azobenzene and stilbene: a computational study

被引：53

作者：

Chen, PC ^{[1
]}

Chieh, YC ^{[1
]}

机构：

[1] Hsiuping Inst Technol, Dept Chem Engn, Taichung 412, Taiwan

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2003年 / 624卷

关键词：

azobenzene; stilbene; internal rotation; absorption maximum; electron transition;

D O I：

10.1016/S0166-1280(02)00783-2

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：

The DFT-B3LYP/cc-pVDZ method was employed to study the molecular structures of azobenzene and stilbene and their trans/cis isomers. Trans molecules were found to be lower in energy than cis isomers. Internal rotation of a phenyl ring around the N-C or C-C bond of the trans-azobenzene and trans-stilbene was given. Torsional potential of the phenyl ring of each molecule was drawn, giving a V-2 barrier. The barrier height of each molecule was calculated. The absorption spectrum of each studied molecule was obtained through analyses of 10 excited states by the ZINDO/S//B3LYP/cc-pVDZ, TD//B3LYP/cc-pVDZ, and CIS//B3LYP/cc-pVDZ methods. The absorption maximum of each molecule can be found and the electron transitions of the trans molecules are pi-pi* transition, whereas the cis molecules are n-pi* transition. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：191 / 200

页数：10

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