Understanding local electrophilicity/nucleophilicity activation through a single reactivity difference index

被引：65

作者：

Chattaraj, Pratim K. ^{[1
,2
]}

Duley, Soma ^{[1
,2
]}

Domingo, Luis R. ^{[3
]}

机构：

[1] Indian Inst Technol, Dept Chem, Kharagpur 721302, W Bengal, India

[2] Indian Inst Technol, Ctr Theoret Studies, Kharagpur 721302, W Bengal, India

[3] Univ Valencia, Dept Quim Organ, E-46100 Valencia, Spain

来源：

ORGANIC & BIOMOLECULAR CHEMISTRY | 2012年 / 10卷 / 14期

关键词：

DIELS-ALDER REACTIONS; DENSITY-FUNCTIONAL THEORY; CHEMICAL-REACTIVITY; QUANTITATIVE CHARACTERIZATION; TRANSITION STRUCTURES; DUAL DESCRIPTOR; NUCLEOPHILICITY; SELECTIVITY; ELECTRONEGATIVITY; CYCLOADDITION;

D O I：

10.1039/c2ob06943a

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

A local reactivity difference index R-k is shown to be able to predict the local electrophilic and/or nucleophilic activation within an organic molecule. Together with the electrophilic and/or nucleophilic behavior of the center k given by the sign, the magnitude of the Rk index accounts for the extent of the electronic activation, a behavior that allows for the use of the Rk index as a measure of the molecular reactivity especially in polar processes.

引用

页码：2855 / 2861

页数：7

共 12 条

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