Theoretical study on second-order nonlinear optical properties of 1,10-phenanthroline Ru(Ⅱ) complexes  

作　　者：WANG CunHuan MA NaNa SUN ShiLing QIU YongQing 

机构地区：[1]Institute of Functional Material Chemistry,Faculty of Chemistry,Northeast Normal University,Changchun 130024,China

出　　处：《Science China Chemistry》2012年第7期1421-1427,共7页中国科学（化学英文版）

基　　金：supported by the National Natural Science Foundation of China (20873017);the Natural Science Foundation of Jilin Province (20101154)

摘　　要：The dynamic first hyperpolarizabilities of a series of 1,10-phenanthroline Ru（II） complexes were carried out using density functional theory （DFT）. The results indicate that these complexes have large second-order nonlinear optical （NLO） responses. Specially, complex 6b has a maximal first hyperpolarizability βtot value. The first hyperpolarizabilities can be tuned by changing the ancillary ligand, introducing electron-acceptor group NO2 and/or increasing r-conjugation on phenanthroline. Calculations on absorption spectra demonstrate that the second-order NLO responses of complexes in series a are ascribed to the intraligand charge transfer （ILCT）, while the complexes in series b exhibit metal-to-ligand charge transfer （MLCT） and lig- and-to-ligand charge transfer （LLCT） transition at relatively low-energy absorptions.The dynamic first hyperpolarizabilities of a series of 1,10-phenanthroline Ru(Ⅱ) complexes were carried out using density functional theory(DFT).The results indicate that these complexes have large second-order nonlinear optical(NLO) responses.Specially,complex 6b has a maximal first hyperpolarizability βtot value.The first hyperpolarizabilities can be tuned by changing the ancillary ligand,introducing electron-acceptor group NO2 and/or increasing π-conjugation on phenanthroline.Calculations on absorption spectra demonstrate that the second-order NLO responses of complexes in series a are ascribed to the intraligand charge transfer(ILCT),while the complexes in series b exhibit metal-to-ligand charge transfer(MLCT) and ligand-to-ligand charge transfer(LLCT) transition at relatively low-energy absorptions.

关 键 词：1 10-PHENANTHROLINE Ru（II） complexes NLO property DFT 

分 类 号：O635.1[理学—高分子化学] O614.821[理学—化学]