Use of Local Softness for the Interpretation of Reaction Mechanisms

被引：96

作者：

Chandra, Asit K. ^{[1
]}

Minh Tho Nguyen ^{[2
]}

机构：

[1] Natl Inst Adv Ind Sci & Technol, Tsukuba, Ibaraki 3058565, Japan

[2] Univ Leuven, Dept Chem, B-3001 Leuven, Belgium

来源：

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES | 2002年 / 3卷 / 04期

关键词：

Fukui Function; Local Softness; Reactivity Indices; Reaction Mechanism; 1,3-Dipolar Cycloadditions;

D O I：

10.3390/i3040310

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The application of reactivity parameters derived from density functional theory in a local sense, in particular the softness and Fukui function, to interpret and predict the mechanisms of various organic reactions has been discussed. Local softness is shown to be successful in determining the site-selectivity and regiochemistry and can be used as an alternative to the traditional frontier orbital theory.

引用

页码：310 / 323

页数：14

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