PPT Isolated Molecule and Its Building Block Moieties Studied by C 1s and O 1s Gas Phase X‑ray Photoelectron and Photoabsorption Spectroscopies

The present study is focused on the comprehensive gas phase electronic structure characterization of 2,8-bis­(diphenylphosphoryl)-dibenzo­[b,d]­thiophene (PPT), a promising ambipolar phosphorescent host material recently introduced in organic light-emitting diodes (OLEDs). This molecular system can be considered ideally formed by two diphenylphosphine oxide (dPPO) moieties functionalizing the small dibenzothiophene (DBT) core. PPT is characterized by high triplet energy and is known as good vacuum sublimable electron transporting material for blue OLEDs. The triphenyl phosphine oxide (TPPO) molecule has been chosen as the model compound of the dPPO groups in PPT. A combined experimental and theoretical study by density functional theory of the gas phase electronic structure of TPPO and PPT has been performed through X-ray photoelectron spectroscopy and near-edge X-ray absorption fine structure spectroscopy measured at the carbon and oxygen 1s regions. The study represents a detailed characterization of the impact of the single building blocks on the electronic structure of the whole PPT molecule. Moreover, it confirms that the phosphine oxide groups act as breaking points of the π-conjugation between the DBT core of PPT and the outer groups, leaving the electronic structures of the compound practically matching those of the central DBT moiety.