The first principle study on the spectra of FPt monomer and its excimer  

作　　者：ZHOU Xin ZHANG HongXing PAN QingJiang 

机构地区：[1]Institute of Theoretical and Simulation Chemistry, Academy of Fundamental and Interdisciplinary Science, Harbin Institute of Technology, Harbin 150008, China [2]State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China [3]School of Chemistry and Materials Science, Heilongjiang University, Harbin 150080, China

出　　处：《Science China Chemistry》2011年第6期968-974,共7页中国科学（化学英文版）

基　　金：supported by the Research Fund for the Doctoral Program of Higher Education of China (200801831004);the Fundamental Research Funds for the Central Universities (HIT.NSRIF.2009083);the National Natural Science Foundation of China (20703015);the Program for New Century Excellent Talents of Common Universities of Heilongjiang Province (1154-NCET-010)

摘　　要：The structural, electronic and spectroscopic properties of monomer FPt (2-(4′,6′-difluorophenyl)pyridinato-N,C2′)(2,4-pentanedionato-O,O) (1) and dimer [FPt]2 (2) were explored within the density functional theory (DFT) and time-dependent DFT (TD-DFT). The calculated geometry parameters and spectroscopic results agree well with the experimental observation. In the ground state, FPt exists in the form of monomer, while in the excited state, dimer [FPt]2 forms with a Pt-Pt contraction of 0.05 nm due to the promotion of σ[dz2(Pt2)] to π*(phenylryridyl) and σ[pz(Pt2)]. Transition properties of monomer and excimer are different in nature: the former originates from mixed transitions of 3MLCT and 3ILCT, while the latter is dominated by 3MMLCT transition.The structural, electronic and spectroscopic properties of monomer FPt （2-（4′,6′-difluorophenyl）pyridinato-N,C2′）（2,4-pentanedionato-O,O） （1） and dimer [FPt]2 （2） were explored within the density functional theory （DFT） and time-dependent DFT （TD-DFT）. The calculated geometry parameters and spectroscopic results agree well with the experimental observation. In the ground state, FPt exists in the form of monomer, while in the excited state, dimer [FPt]2 forms with a Pt-Pt contraction of 0.05 nm due to the promotion of σ[dz2（Pt2）] to π＊（phenylryridyl） and σ[pz（Pt2）]. Transition properties of monomer and excimer are different in nature： the former originates from mixed transitions of 3MLCT and 3ILCT, while the latter is dominated by 3MMLCT transition.

关 键 词：WOLDE luminescent properties excited state 

分 类 号：TQ171.112[化学工程—玻璃工业] TP311[化学工程—硅酸盐工业]