THEORETICAL-STUDIES OF NUCLEOPHILIC-SUBSTITUTION AT PHOSPHORUS .1. PH3+H--]H-+PH3

被引：18

作者：

BACHRACH, SM

MULHEARN, DC

机构：

[1] Department of Chemistry, Northern Illinois University, DeKalb

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1993年 / 97卷 / 47期

关键词：

D O I：

10.1021/j100149a022

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 reaction of hydride with phosphine was examined at the HF/6-311+G* and MP2/6-311+G** levels. The C2v structure is a stable intermediate along the reaction path. Pseudorotation of this structure occurs through a C4v transition state with a barrier of 2.10 kcal mol-1. This study suggests that nucleophilic substitution reactions at phosphorus follow an addition-elimination pathway.

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页码：12229 / 12231

页数：3

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