
TY  - JOUR
A1  - Li, WK 
A1  - Baker, J 
A1  - Radom, L 
T1  - Rearrangement of the Fulminate Anion (CNO<sup>-</sup>) to the Cyanate Anion (OCN<sup>-</sup>). Possible Intermediacy of the Oxazirinyl Anion
JF  - Australian Journal of Chemistry
JO  - Aust. J. Chem.
Y1  - 1986
VL  - 39
IS  - 6
SP  - 913
EP  - 921
KW  - 
UR  - https://doi.org/10.1071/CH9860913 
N2  - 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. 
ER  -

