The Study On Excited States And Luminescence Properties Of Osmium Etc.transition Metal Complexes

Theoretical studies on some kinds of transition metal complexes of Os,Ru and Fe are performed by the ab initio methods and TD-DFT method: The ground-and excited-state structures of the complex are optimized by the MP2 and CIS methods,respectively.On the basis of the MP2-and CIS-optimized structures,the TD-DFT method is employed to calculate the absorption and phosphorescent spectra.The results are as follows:1.Calculations and comparative analysis on the structures and luminescence of M(PH3)2(CN)2ph2phen(M= Os,Ru,Fe)show that with the decrease of the atomic number of central metal atom,the absorption and emission wavelength will shift to blue.The nature of transition corresponding to the absorption spectra of each complex is similiar,the absorption spectra are attributed to the LMCT transition mixed with some LLCT transition characters.But the change of the central atom has an effect on the emission properties.2.The series of complexes Os(PH3)2(CN)2N^N(N^N=4-ethynyl radical,7-ph,1,10-phen;4,7-ethynyl radical,1,10-phen)and Os(DMSO)2(CN)2ph2phen have been investigated theoretically to explore their electronic structures and spectroscopic properties.The results show that with the change of ligands,the spectra of these complexes will change under certain rules and the transition properties of the spectra have changed.