Topological and natural population analyses of gas-phase identity SN2 reactions of some methyl halides:: Backside attack

被引：5

作者：

Ebrahimi, A ^{[1
]}

Roohi, H ^{[1
]}

Habibi, M ^{[1
]}

Karimian, T ^{[1
]}

Vaziri, R ^{[1
]}

机构：

[1] Univ Sistan & Baluchestan, Dept Chem, Zahedan, Iran

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 419卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2005.10.154

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 atoms in molecules (AIM) and natural population (NP) analyses have been used for a number of points along the intrinsic reaction coordinate (IRC) of some backside identity S(N)2 reactions (X- + CH3X = XCH3 + X-; X = F-, Cl, Br). Several integrated properties over the atomic basins (charge, atomic energy, Hartree-Fock energy, and atomic volume) have been obtained in natural coordinates and the changes of them have been calculated along the IRC. In addition, results of natural population analysis (natural charges, occupation numbers, and donor-acceptor interactions) have also been considered along the IRC. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：179 / 183

页数：5

共 18 条

[1] ATOMS IN MOLECULES [J].