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

Abstract

The structural, electronic and spectroscopic properties of monomer FPt (2-(4′,6′-difluorophenyl)pyridinato-N,C 2′ )(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 [d z2 (Pt 2 )] to *(phenylryridyl) and [p z (Pt 2 )]. Transition properties of monomer and excimer are different in nature: the former originates from mixed transitions of 3 MLCT and 3 ILCT, while the latter is dominated by 3 MMLCT transition.