THEORETICAL-STUDY OF NCNCO AND ITS ISOMERS

被引：19

作者：

FEHER, M

PASINSZKI, T

VESZPREMI, T

机构：

[1] UNIV BASEL,INST PHYS CHEM,CH-4056 BASEL,SWITZERLAND

[2] TECH UNIV BUDAPEST,DEPT INORGAN CHEM,H-1521 BUDAPEST,HUNGARY

来源：

INORGANIC CHEMISTRY | 1995年 / 34卷 / 04期

关键词：

D O I：

10.1021/ic00108a029

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Various cyanates, isocyanates, nitrile oxides, and fulminates substituted with CN- or NC- groups, as well as their sulfur and selenium analogues, were investigated by ab initio calculations at the MP2/6-31G* level. Equilibrium geometries were determined, and harmonic vibrational frequencies were calculated at these points. Relative stabilities of different isomers were compared. Transition states connecting the stable structures were also investigated, and possible isomerization pathways were suggested.

引用

页码：945 / 951

页数：7

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