Intrinsic Relative Scales of Electrophilicity and Nucleophilicity

被引：21
|
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
收藏
页码：2636 / 2643
页数：8
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