Density functional study of fulminate anion-cyanate anion rearrangement

被引：0
|
作者：
Rani, S [1 ]
Ray, NK [1 ]
机构：
[1] Univ Delhi, Dept Chem, Delhi 110007, India
来源：
INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY | 1998年 / 37卷 / 09期
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D O I：
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中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Density functional theory is used to study the rearrangement of fulminate anion to cyante anion. The reaction is predicted to be exothermic. It is shown that reaction proceeds via an oxazirinyl anion intermediate. Our calculated results are in excellent agreement with the results of more elaborate high level post-SCF studies.
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页码：811 / 812
页数：2
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