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-

Abstract

Abstract 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- (Oh), [Ni(CNO)4]2-(D4h), [Zn(CNO)4]2- (Td), [Pt(CNO4]2-(D4h), [Au(CNO)2]- (Dxh) and [Hg(CNO)4]2-(Td). 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 calcu­ lated structural parameters and characteristic asymmetric and symmetric CNO stretching fre­ quencies is very good for all complexes.