Surprises with Coordination Geometries of Cationic Copper(I) Complexes

Abstract Best molecular geometries of copper(I) cations [Cu(MePz)2]+ and [Cu(MeIm)2]+ (MePz: 1-methyl pyrazole; MeIm: 1-methyl imidazole) are determined by density functional calculations (BP86/TZVP). Optimizations have been carried out for isolated cationic complexes, as well as for charge neutral bimolecular entities Calculations based on isolated entities derived from an extended model system capture essential structural aspects of molecular structure, in satisfactory agreement with crystal structure geometries.