On the acidity and basicity of azoles: the Taft scheme for electrostatic proximity effects

被引：22

作者：

Catalan, J ^{[1
]}

Palomar, J ^{[1
]}

de Paz, JLG ^{[1
]}

机构：

[1] Univ Autonoma Madrid, Dept Quim Fis Aplicada, E-28049 Madrid, Spain

来源：

INTERNATIONAL JOURNAL OF MASS SPECTROMETRY | 1998年 / 175卷 / 1-2期

关键词：

acidity; basicity; azoles;

D O I：

10.1016/S0168-1176(98)00111-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

A theoretical study of the acid-base behavior of azole systems was carried out using density functional theory (B3LYP). The results were consistent with experimental measurements of the systems in the gas phase. A two-way linear relationship between theoretical and experimental data is established that links the acid and base ranges for the neutral forms. The applicability of the Taft model for electrostatic proximity effects to this type of compounds is demonstrated. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：51 / 59

页数：9

共 20 条

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