TD-DFT Study On The Electronic Spectrum Of Re(CN)₇～(3-) And Re(CN)₈～(3-)

The design and synthesis of new ligand and selection of opt metallic ion for synthesis of metal cooperated compound with specific structure and study compounds' spectrum character and discussion their relation each other has become the study focus of this field. Metal cooperated compounds have many particular physical and chemical characters , especially spectrum character. And the spectra of metal cooperated compounds; have some virtues such as narrow spectra strip and pure color. In addition, we can adjust spectra wavelength and intensity by selection of different metallic ions and different structure ligands or form multiligand-compounds through addition other ligands so that metal cooperated compounds have attractive apply foreground.This paper has put up the theory study on the geometric structure and electric spectra of cyano-rhenium cooperated compounds. We optimize the geometric; structure with B3LYP methods and GEN basis sets, on basis of these, we calculate electron excited energy with TD-DFT(time depended density functional theory),and then discuss the effects of cyano group and center metal on the geometric structure and electric spectra of cyano-rhenium cooperated compounds. The results of calculation indicate:(1) There are σ-∏ given and accepted bonds and main charge transfer form is LMCT because cyano group is a strong a given ligand and a weak ∏ accepted ligand.(2)The front molecular orbitals of these metal cooperated compounds have distinct metal or ligand character. It indicates that it is very possible that charges transfer between metal and ligand when electrons take place transition. It is propitious to electrons transfer with transition and improvement of transition probability.(3)The calculation results of electron spectrum data with TD-DFT accord with experiment data well, it indicates that TD-DFT is adapt to calculate these systems relatively.