PROTONATION AND PROTON AFFINITY OF ANISOLE - THEORETICAL-STUDY

被引：21

作者：

CATALAN, J ^{[1
]}

YANEZ, M ^{[1
]}

机构：

[1] UNIV AUTONOMA MADRID,SCIC,CTR COORDINADA,DEPT QUIM FIS & QUIM CUANTICA,MADRID 34,SPAIN

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1979年 / 101卷 / 13期

关键词：

D O I：

10.1021/ja00507a011

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We have performed an ab initio study of the protonation of anisole. From linear correlations between experimental proton affinities and theoretical Is binding energies of para carbon and oxygen atoms we conclude that anisole is a stronger base than phenol, in agreement with experimental evidence. Theoretically predicted protonation sites depend on the conformation of the methoxy group relative to the aromatic ring. Copyright © 1979, American Chemical Society. All rights reserved.

引用

页码：3490 / 3492

页数：3

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