Quantum-chemical calculations of thermodynamic parameters of the synthesis of tris(hydroxymethyl)phosphine

被引：2

作者：

Grekov, L. I. ^{[1
]}

Litinskii, A. O. ^{[1
]}

机构：

[1] Volgograd State Tech Univ, Volgograd 400131, Russia

来源：

RUSSIAN JOURNAL OF GENERAL CHEMISTRY | 2009年 / 79卷 / 05期

关键词：

Gibbs Energy; Equilibrium Constant; General Chemistry; Phosphine; Hydroxymethyl;

D O I：

10.1134/S1070363209050077

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Thermodynamic characteristics of the process of tris(hydroxymethyl)phosphine synthesis are calculated by the Hartree-Fock-Roothaan method in the basises LANL2DZ and 6-31G. From the calculated data degrees of accumulation are found of the target product that correlate with experimental data. This fact can be taken into account at the choice of conditions for producing tris(hydroxymethyl)phosphine.

引用

页码：905 / 910

页数：6