An ab initio study of the fulminate anion cyanate anion rearrangement: Possible intermediacy of the oxazirinyl anion

被引：6

作者：

Cheung, YS ^{[1
]}

Li, WK ^{[1
]}

机构：

[1] CHINESE UNIV HONG KONG, DEPT CHEM, SHATIN, NEW TERRITORIES, HONG KONG

来源：

AUSTRALIAN JOURNAL OF CHEMISTRY | 1997年 / 50卷 / 02期

关键词：

D O I：

10.1071/C96212

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The rearrangement of the fulminate anion (CNO-) to the cyanate anion (OCN-) has been studied with high-level ab initio methods. Geometry optimizations have been carried out at HF, MPn (n = 2-4), QCISD, QUISD(T), BD and BD(T) levels using the 6-31+G(d) basis set. The highest level of theory for the calculation of relative energies is QCISD(T)/6-311+G(3df, 2p). Results show that the rearrangement proceeds via an oxazirinyl anion intermediate, which is separated by barriers of 52.8 and 18.4 kJ mol(-1) from CNO- and OCN-, respectively.

引用

页码：169 / 172

页数：4

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