Geometry, vibrational frequency, and isomerization of neutral and cation Cu–CN complex

Abstract

The geometry structure, vibrational frequency, and the isomerization of neutral and cation copper cyanide systems ( CuCN and CuCN +) were investigated by employing three DFT methods (B3LYP, B3P86 and B3PW91) and MP2 functional with 6-311+G* basis set. The cyanides CuCN (1Σ+) is the most stable one among the isomers of CuCN , and CuNC +(2Σ+) isocyanides is the global minimum on its potential energy surface (PES). The vibrational modes of these isomers were assigned. Two dissociation mechanisms were designed for each species. The complex ( CuCN and CuCN +) tends to dissociate through neutral mechanism into CN cluster. The useful information is brought forward about the synthesis of material and biological macromolecule. The state–state isomerization pathways were established using the intrinsic reaction coordinate (IRC).