Do the Local Softness and Hardness Indicate the Softest and Hardest Regions of a Molecule?

被引：72

作者：

Torrent-Sucarrat, Miquel ^{[1
]}

De Proft, Frank ^{[1
]}

Geerlings, Paul ^{[1
]}

Ayers, Paul W. ^{[2
]}

机构：

[1] Vrije Univ Brussel, Fac Wetenschappen, Eenheid Algemene Chem ALGC, B-1050 Brussels, Belgium

[2] McMaster Univ, Dept Chem, Hamilton, ON L8S 4M1, Canada

来源：

CHEMISTRY-A EUROPEAN JOURNAL | 2008年 / 14卷 / 28期

基金：

加拿大自然科学与工程研究理事会;

关键词：

density functional calculations; Fukui function; local hardness; local softness;

D O I：

10.1002/chem.200800570

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In this work, we will show that the largest values of the local softness and hardness do not necessarily correspond to the softest and hardest regions of the molecule, respectively. Based on our results, we will argue that it is more useful to interpret the local softness and the local hardness as functions that measure the "local abundance" or "concentration" of the corresponding global properties. Ibis new point of view helps reveal how and when these local reactivity indices are most useful.

引用

页码：8652 / 8660

页数：9

共 28 条

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Journal of Molecular Modeling, 2018, 24
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