Theoretical investigations on the tautomerism of 1-phenylazo-4-naphthol and its isomers

被引：36

作者：

Antonov, L ^{[1
]}

Kawauchi, S ^{[1
]}

Satoh, M ^{[1
]}

Komiyama, J ^{[1
]}

机构：

[1] Tokyo Inst Technol, Dept Polymer Sci, Meguro Ku, Tokyo 152, Japan

来源：

DYES AND PIGMENTS | 1998年 / 38卷 / 1-3期

关键词：

D O I：

10.1016/S0143-7208(97)00082-X

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

The azo-hydrazo tautomerism of three dyes, viz., 1-phenylazo-4-naphthol, 1-phenylazo-2-naphthol and 2-phenylazo-1- naphthol was investigated using quantum chemical AMI and ab-initio methods. The effect of the substituents in the phenyl ring is rationalised in terms of the HOMO-LUMO molecular orbital diagrams of both tautomeric forms. A relation between the computational results and the experimentally obtained tautomeric ratios in different solvents was found. (C) 1998 Elsevier Science Ltd. All rights reserved.

引用

页码：157 / 164

页数：8

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