A theoretical study of the absorption spectra of indole and its analogs:: indene, benzimidazole, and 7-azaindole

被引：78

作者：

Borin, AC

Serrano-Andrés, L

机构：

[1] Univ Sao Paulo, Inst Quim, BR-05508900 Sao Paulo, Brazil

[2] Univ Valencia, Dept Quim Fis, E-46100 Valencia, Spain

来源：

CHEMICAL PHYSICS | 2000年 / 262卷 / 2-3期

基金：

巴西圣保罗研究基金会;

关键词：

indole; indene; benzimidazole; 7-azaindole; absorption spectra; CASPT2;

D O I：

10.1016/S0301-0104(00)00336-0

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 complete active space (CAS) SCF method and multiconfigurational second-order perturbation theory (CASPT2) have been used to study the electronic spectra of indole, indene, benzimidazole, and 7-azaindole. Singlet and triplet excited states and transition properties in the absorption spectra, such as oscillator strengths and transition moment directions, have been computed and the experimental data interpreted in order to gain insight into the rich spectroscopy of these compounds, which are alternative candidates to indole as biochemical probes in the characterization of protein properties. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：253 / 265

页数：13

共 51 条

[1] EXCITED-STATE PROPERTIES OF THE INDOLE CHROMOPHORE - ELECTRONIC-TRANSITION MOMENT DIRECTIONS FROM LINEAR DICHROISM MEASUREMENTS - EFFECT OF METHYL AND METHOXY SUBSTITUENTS [J].