Abstract
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.
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