Quantum Mechanic Studies of Natural Bond Orbital Stabilities of [CuCH2SiMe3]4Complexes With Different Halogens

The asymmetric unit of the title compound, [CuCH 2 SiMe3 ]4 Contains two independent molecules. The Cu atoms are four coordinated in distorted tetrahedral configuration by two N atoms from 5,5`-dimethyl-2,2`- bipyridine and two terminal Cl atoms. In the Cuystal structure, inter molecular C - H ....Cl hydrogen bonds link the molecules. The are C - H ....π contacts between the methyl groups and the pyridine and five member rings containing Cu atoms. π -π Contacts also exist between the pyridine rings. (Fig 1)