THEORETICAL-STUDY OF THE GAS-PHASE ADDITION OF HF AND HCL TO ETHYLENE - ANALYSIS OF THE CATALYTIC ACTION OF DIMERIC HALIDES

被引：24

作者：

MENENDEZ, MI ^{[1
]}

SUAREZ, D ^{[1
]}

SORDO, JA ^{[1
]}

SORDO, TL ^{[1
]}

机构：

[1] UNIV OVIEDO,FAC QUIM,DEPT QUIM FIS & ANALIT,E-33006 OVIEDO,SPAIN

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1995年 / 16卷 / 06期

关键词：

D O I：

10.1002/jcc.540160602

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Ab initio MP2/6-31G** calculations render the same mechanism for the gasphase addition of HF and HCl to ethylene in contrast with previous HF/3-21G calculations. The leading interaction is in both cases the electrophilic attachment of the hydrogen atom in the hydrogen halide to a carbon atom in ethylene. The presence of a second molecule of hydrogen halide causes a catalytic effect by allowing an alternative mechanism for electron density rearrangement through ethylene polarization. (C) 1995 by John Wiley & Sons, Inc.

引用

页码：659 / 666

页数：8

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