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|Title:||Density functional study of fulminate anion-cyanate anion rearrangement|
Ray, N K
|Abstract:||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.|
|Appears in Collections:||IJC-A Vol.37A(09) [September 1998]|
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