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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, 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)]. 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.