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dc.contributor.authorRani, Sunita-
dc.contributor.authorRay, N K-
dc.identifier.issn0975-0975(Online); 0376-4710(Print)-
dc.description.abstractDensity 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.en_US
dc.publisherNISCAIR-CSIR, Indiaen_US
dc.rights CC Attribution-Noncommercial-No Derivative Works 2.5 Indiaen_US
dc.sourceIJC-A Vol.37A(09) [September 1998]en_US
dc.titleDensity functional study of fulminate anion-cyanate anion rearrangementen_US
Appears in Collections:IJC-A Vol.37A(09) [September 1998]

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