AM1 STUDIES OF E2 REACTIONS .1. MECHANISM AND LEAVING GROUP EFFECTS

被引：41

作者：

DEWAR, MJS

YUAN, YC

机构：

[1] Department of Chemistry, The University of Texas, Texas, 78712, Austin, Austin

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1990年 / 112卷 / 06期

关键词：

D O I：

10.1021/ja00162a008

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The mechanisms of bimolecular gas-phase elimination (E2) reactions have been studied, by use of the AM1 model. Calculations are carried out for E2 reactions between a base (B) and a molecule H-CHR-CHS-X, where B is methoxide anion and X is a neutral leaving group (Cl, Br, I, N02, OCOCF3), and where B is a neutral base (ammonia) and X is an onium ion [+OH2, +OHCH3, +OC2H6, +SH2, +SH(CH3), +NH3], The results are compared with experiment, and earlier calculations and interpretations. © 1990, American Chemical Society. All rights reserved.

引用

页码：2088 / 2094

页数：7

共 83 条

[1]

ALEKSEROV MA, 1978, RUSS CHEM REV, V47, P134

[2] GAS-PHASE BASE-INDUCED ELIMINATION-REACTIONS IN ONIUM INTERMEDIATES .2. STEREOCHEMISTRY AND ORIENTATION IN ALKENE FORMATION FROM GASEOUS HALONIUM IONS [J].