Theoretical study of indole: Protonation, indolyl radical, tautomers of indole, and its interaction with water

被引：48

作者：

Somers, KRF ^{[1
]}

Kryachko, ES ^{[1
]}

Ceulemans, A ^{[1
]}

机构：

[1] Bogoliubov Inst Theoret Phys, UA-03143 Kiev, Ukraine

来源：

CHEMICAL PHYSICS | 2004年 / 301卷 / 01期

关键词：

indole; hydrogen bond; theoretical; DFT; CASPT2; IR; absorption;

D O I：

10.1016/j.chemphys.2004.02.010

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 electronic and structural properties of indole and indole-(H2O)(n=1.2) are studied using the density functional formalism. Specific attention is paid to the relation between indole and its constituent fragments for properties such as proton affinity, hydrogenation, and tautomerization. The hydrogenation study is extended to include the hydroxy-indole isomers. The IR spectra and the stabilities of the indole-(H2O)(1) complexes are determined. Indole-(H2O)(2) geometries are calculated and classified into five groups, based on both geometry and IR considerations. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：61 / 79

页数：19

共 59 条

[1] 2ND-ORDER PERTURBATION-THEORY WITH A CASSCF REFERENCE FUNCTION [J].