Charge Distributions of Gas-phase SN2 Reactions: ABEEM-σπ Method Compared with Potential Acting on an Electron in a Molecule

被引：1

作者：

Ding, Yanli ^{[1
]}

Han, Xiaojing ^{[2
]}

Sun, Changliang ^{[3
]}

Mu, Jirong ^{[1
]}

机构：

[1] Shenyang Univ Chem Technol, Dept Math & Phys, Shenyang 110142, Peoples R China

[2] Shenyang Univ Chem Technol, Keya Coll, Shenyang 110142, Peoples R China

[3] Shenyang Univ Chem Technol, Ctr Phys Chem Test, Shenyang 110142, Peoples R China

来源：

CHEMISTRY LETTERS | 2015年 / 44卷 / 08期

基金：

美国国家科学基金会;

关键词：

ELECTRONEGATIVITY EQUALIZATION METHOD; NUCLEOPHILIC-SUBSTITUTION; AB-INITIO; MECHANISMS; CONSTANT; MODEL;

D O I：

10.1246/cl.150355

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The S(N)2 reactions at C and Si have been investigated by ABEEM-sigma pi method compared with the potential acting on an electron in a molecule (PAEM). The ABEEM-sigma pi model demonstrates the charge distributions of the atom region, bond region, and lone-pair electron region during the course of the reaction. The differences between title reactions have been demonstrated. Studies indicate that there are good linear correlations among the charges obtained by ABEEM-sigma pi method, the force constants, the relative energies, the ionization potentials, etc. This study enhances our understanding of the electron transfer from the nucleophile to the leaving group.

引用

页码：1074 / 1076

页数：3

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