CALCULATED INVERSION BARRIERS AND PROTON AFFINITIES FOR P(CH3)3 AND P(C6H5)3

被引：24

作者：

JOLLY, CA

CHAN, F

MARYNICK, DS

机构：

[1] Department of Chemistry, University of Texas at Arlington, Arlington

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 174卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(90)85353-E

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 inversion barriers and proton affinities for trimethyl- and triphenyl-phosphine have been calculated using large basis set single-determinant ab initio calculations. The estimated inversion barrier for trimethylphosphine was calculated to be 47.5 kcal/mol, while the corresponding barrier in triphenylphosphine is estimated at 35.1 kcal/mol. The proton affinities for trimethylphosphine and triphenylphosphine were found to be 240.2 and 250.6 kcal/mol, respectively. © 1990.

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页码：320 / 324

页数：5

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