
%0 Journal Article
%A Li, WK 
%A Baker, J 
%A Radom, L 
%T Rearrangement of the Fulminate Anion (CNO<sup>-</sup>) to the Cyanate Anion (OCN<sup>-</sup>). Possible Intermediacy of the Oxazirinyl Anion
%J Australian Journal of Chemistry
%D 1986/06/01
%V 39
%N 6
%P 913-921
%K 
%R https://doi.org/10.1071/CH9860913
%U https://www.publish.csiro.au/paper/CH9860913 
%X The rearrangement of the fulminate anion (CNO-) to the cyanate anion (OCN-) has been examined by using high-level ab  initio molecular orbital calculations which include a diffuse-function-augmented polarization basis set and electron correlation incorporated at the full fourth-order Moller-Plesset level (MP4). The reaction is predicted to be exothermic by 275 kJ mol-1. Our best calculations indicate theinvolvement of a metastable cyclic oxazirinyl anion intermediate. However, this lies in an extremely shallow potential well and, in contrast to the predictions of semiempirical calculations, is unlikely to have more than a fleeting existence. The fulminate and cyanate anions are calculated to be stable with respect to electron loss and stable with respect to intramolecular rearrangement; accordingly, both should be observable gas-phase species. 
