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 ...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.展开更多
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)+1 种基金the National Natural Science Foundation of China (20703015)the Program for New Century Excellent Talents of Common Universities of Heilongjiang Province (1154-NCET-010)
文摘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.
