A THEORETICAL-STUDY OF NITROSOSILANE AND 6 ISOMERS OF SIH3NO

被引：11

作者：

MARSHALL, P

机构：

[1] Department of Chemistry, University of North Texas, Denton, TX 76203-5068

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 201卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(93)85107-Y

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：

Geometries have been obtained for seven SiH3NO molecules using HF/6-31G* and MP2/6-31G* theory: nitrososilane, isonitrososilane, silaformaldoxime, silaformaldonitrone, siloxaziridine, iminosilanol and silaformamide. Vibrational frequencies and some internal rotations have been characterized, and relative energies were obtained with MP4/6-31G* and MP4/6-311G** theory at the minimum energy geometries. A theoretical SiH3-NO bond strength of 124 kJ mol-1 in nitrososilane was obtained, in accord with an RRKM analysis of SiH3 + NO recombination kinetics which yielded 117 +/- 11 kJ mol-1.

引用

页码：493 / 498

页数：6

共 28 条

[11]

FRISCH MJ, 1990, GAUSSIAN 90

[12]

GORDON MS, 1986, MOL STRUCTURES ENERG, V1, pCH4

[13] The attractive rotational barrier in nitrosomethane [J].