Quantum Chemical Studies on Molecular Structures of Copper-Bipyridine Complexes

摘要

The Cu-bipyridine complexes were studied through quantum chemical calculations using B3P86 and MP2 methodswith 6311+G(d,p) basis sets in the GAUSSIAN 2003 program package. The monodentate structures of neutral and ionic Cu-(4,4'-bipydine) complexes have C2 symmetry with about 40° rotation angles between the two pyridine rings, while the neutral and ionic Cu-2,2'-bipyridine complexes have planar conformations in C_(2v) symmetry.