Net Electrophilicity

被引：161

作者：

Chattaraj, Pratim Kumar ^{[1
]}

Chakraborty, Arindam

Giri, Santanab

机构：

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

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2009年 / 113卷 / 37期

关键词：

DIELS-ALDER REACTIONS; REACTIVITY; DFT; DESCRIPTOR;

D O I：

10.1021/jp904674x

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：

The concept of net electrophilicity (electroaccepting power relative to electrodonating power) is introduced. It provides expected trends in most cases. A net electrophilicity scale is presented. Various reactivity descriptors for 32 molecules are calculated at the B3LYP/6-311+G(d) level of theory. Profiles of net electrophilicity along the reaction paths of thermoneutral, exothermic, endothermic, and cycloaddition reactions are analyzed. Net electrophilicity often attains its minimum value for a stable state or a favorable reaction.

引用

页码：10068 / 10074

页数：7

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