Intramolecular interactions along the reaction path of keto-enol tautomerism:: Fukui functions as local softnesses and charges as local hardnesses

被引：37

作者：

Hocquet, A

Toro-Labbé, A

Chermette, H

机构：

[1] CNRS, UMR 7568, INPL, LCPM, F-54001 Nancy, France

[2] Pontificia Univ Catolica Chile, Fac Quim, QTC, Santiago, Chile

[3] CNRS, UMR 5182, CPT, F-69622 Villeurbanne, France

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2004年 / 686卷 / 1-3期

关键词：

proton transfer; tautomerism; HSAB; Fukui function; local softness; local hardness; reaction path;

D O I：

10.1016/j.theochem.2004.08.011

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：

This paper presents an unprecedented analysis of local hard and soft descriptors of the intramolecular reactivity along the reaction path of the keto-enol tautomerism. Different kinds of atomic charges (namely Mulliken, NPA, ESP, Hirschfeld and AIM), as descriptors of local hardness, and different kinds of condensed Fukui functions, as descriptors of local softness are tested in their ability to describe a consistent picture of internal reactivity. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：213 / 218

页数：6

共 40 条

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