Philicity: A unified treatment of chemical reactivity and selectivity

被引:649
|
作者
Chattaraj, PK [1 ]
Maiti, B [1 ]
Sarkar, U [1 ]
机构
[1] Indian Inst Technol, Dept Chem, Kharagpur 721302, W Bengal, India
来源
JOURNAL OF PHYSICAL CHEMISTRY A | 2003年 / 107卷 / 25期
关键词
D O I
10.1021/jp034707u
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
A generalized concept of philicity is introduced through a resolution of identity, encompassing electrophilic, nucleophilic, and radial reactions. Locally, a particular molecular site may be more prone to electrophilic attack or another may be more prone to nucleophilic attack, but the overall philicity of the whole molecule remains conserved. Local philicity is by far the most powerful concept of reactivity and selectivity when compared to the global electrophilicity index, Fukui function, local softness, or global softness because it contains information about almost all of the known global and local descriptors of chemical reactivity and selectivity.
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页码:4973 / 4975
页数:3
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