Intrinsic Relative Scales of Electrophilicity and Nucleophilicity

被引：23

作者：

Chamorro, Eduardo ^{[1
]}

Duque-Norena, Mario ^{[1
]}

Notario, Rafael ^{[2
]}

Perez, Patricia ^{[1
]}

机构：

[1] Univ Andres Bello, Fac Ciencias Exactas, Dept Ciencias Quim, Santiago, Chile

[2] CSIC, Inst Quim Fis Rocasolano, Madrid, Spain

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2013年 / 117卷 / 12期

关键词：

DENSITY-FUNCTIONAL THEORY; QUANTITATIVE CHARACTERIZATION; CHEMICAL-REACTIVITY; EXPERIMENTAL-MODELS; UNIVERSAL APPROACH; ORGANIC-MOLECULES; INDEX; CYCLOADDITION; POTENTIALS; PHILICITY;

D O I：

10.1021/jp312143t

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 formulation of the second-order perturbation approach to the stabilization energy of the A-B interacting species due to charge transfer is revisited. Intrinsic (i.e., electronic) theoretical indices for both relative electrophilicity and nucleophilicity are proposed for any electrophile (A)-nucleophile (B) pairs of combining species. By using the new descriptors, an electronic analogue to the Mayr-Patz linear free relationship has been successfully tested in the context of available experimental evidence reported for reactions of primary and secondary amines with benzhydrylium ions.

引用

页码：2636 / 2643

页数：8

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