DFT calculations of the structures and IR frequencies of the anionic fulminate complexes [Co(CNO)6]3- ,[Ni(CNO)4]2-, [Zn(CNO)4]2-, [Pt(CNO)4]2-, [Au(CNO)2]- and [Hg(CNO)4]2-

The structural parameters and IR frequencies of the following anionic fulminate complexes were computed at the density functional BPW91 level of theory using a 6-31++G(2d) basis for C, N, O, Co, Ni, and Zn and quasi-relativistic ECP60MWB core potentials for Pt, Au and Hg: [Co(CNO)(6)](3-) (O-h), [Ni(CNO)(4)](2-) (D-4h), [Zn(CNO)(4)](2-) (T-d), [Pt(CNO4](2-) (D-4h), [Au(CNO)(2)](-) (D-infinityh) and [Hg(CNO)(4)](2-) (T-d). The structures were optimised within the symmetries stated above and were found to represent true minima (number of imaginary frequencies, NIMAG = 0). The agreement between the calculated structural parameters and characteristic asymmetric and symmetric CNO stretching frequencies is very good for all complexes.