Electrophilicity index

被引：6281

作者：

Parr, RG

Von Szentpály, L

Liu, SB

机构：

[1] Univ N Carolina, Dept Chem, Chapel Hill, NC 27599 USA

[2] Univ W Indies, Dept Chem, Kingston 7, Jamaica

[3] Univ N Carolina, Dept Biochem & Biophys, Sch Med, Chapel Hill, NC 27599 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1999年 / 121卷 / 09期

关键词：

D O I：

10.1021/ja983494x

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Prompted by a recent paper by Maynard and co-workers (Maynard, A. T.; Huang, M.; Rice, W. G.; Covel, D. G. Proc. Natl. Acad. Sci. U.S.A. 1998. 95, 11578), we propose that a specific property of a chemical species. the square of its electronegativity divided by its chemical hardness, be taken as defining its electrophilicity index. We tabulate this quantity for a number of atomic and molecular species, for two different models of the energy-electron number relationships, and we show that it measures the second-order energy change of an electrophile as it is saturated with electrons.

引用

页码：1922 / 1924

页数：3

共 23 条

[1] ELECTROPHILICITY AS MEASURED BY K(E) - MOLECULAR DETERMINANTS, RELATIONSHIP WITH OTHER PHYSICAL-CHEMICAL AND QUANTUM-MECHANICAL PARAMETERS, AND ABILITY TO PREDICT RODENT CARCINOGENICITY [J].