Crystal Structure and Theoretical Calculation of Copper Complexes with 4,5-Diazafluoren-9-one

摘要

Five copper complexes with 4,5-diazafluoren-9-one have been reported. Some of their structures are determined by single crystal X-ray diffraction. On the basis of experimentation, all the complexes were calculated by DFT-B3LYP/LANL2DZ in Gaussian-98w. By analyzing the experimental and calculated values, it can be concluded, on the one hand, that the experimental results are proved thoroughly by the theoretical calculated results; on the other hand, the theoretical calculated results can deduce the experimental results reasonably well.