THERMAL-DECOMPOSITION PROCESSES FOR SILANOL

被引：42

作者：

GORDON, MS

PEDERSON, LA

机构：

[1] Department of Chemistry, North Dakota State University, Fargo

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1990年 / 94卷 / 14期

关键词：

D O I：

10.1021/j100377a022

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：

Six alternative decomposition modes of silanol are examined with ab initio electronic structure theory. Geometries determined at the MP2/6-31G(d,p) level of computation and single-point energetics obtained with MP4/MC-311G(d,p) wave functions predict that the 1,1- and 1,2-eliminations of molecular hydrogen are both thermodynamically and kinetically competitive, with all other processes requiring at least 10 kcal/mol more energy to occur. At the highest level of theory, silanone is predicted to be 2.7 kcal/mol lower in energy than hydroxysilylene. © 1990 American Chemical Society.

引用

页码：5527 / 5530

页数：4

共 31 条

[1] ABINITIO REACTION PATHS AND DIRECT DYNAMICS CALCULATIONS [J].