Electron affinities and lowest triplet and singlet state properties of -oligophenylenes ( = 3-5): theory and experiment.

We apply photodetachment-photoelectron spectroscopy to measure the electron affinities and the energetics of the lowest excited electronic states of the neutral molecules -terphenyl (p3P), -quaterphenyl (p4P) and -quinquephenyl (p5P), including especially the triplet states below S. The interpretation of the experimental data is based on the comparison to calculated 0-0 energies and Dyson norms, using density functional theory and multireference configuration interaction methods, as well as Franck-Condon patterns. The comparison between calculated and experimental vibrational fine-structures reveals a twisted benzoid-like molecular structure of the S ground state and nearly planar quinoid-like nuclear arrangements in the S and T excited states as well as in the D anion ground state.

On the photophysical properties of Ir, Pt, and Pd (phenylpyrazole) (phenyldipyrrin) complexes.

The absorption and emission characteristics of (ppz)2(dipy)IrIII, (ppz)(dipy)PtII and (ppz)(dipy)PdII, where ppz stands for phenylpyrazole and dipy for a phenyl meso-substituted dipyrrin ligand, have been investigated by means of combined density functional theory and multireference configuration interaction including scalar relativistic and spin-orbit coupling effects. These results were compared with experimental spectra. The complexes exhibit a high density of low-lying electronically excited states originating from ligand-centered (LC) and metal-to-ligand charge transfer (MLCT) states involving the dipyrrin ligand.