Charge injection and transfer tuning of a series of Pt complexes through oligothiophenes: A theoretical study

The geometries, frontier molecular orbitals, charge injection and transfer, as well as spectroscopic properties of a series of novel bis(8-hydroxyquinolinato) (Ptq2) derivatives with oligothiophenes moiety were investigated theoretically. The calculated results indicated that incorporating of oligothiophene units into the Ptq2 had major role in the tailoring the optical properties. Furthermore, from the analyses of ionization potentials (IP), electron affinity (EA), reorganization energy (λ), it was found that these Pt derivatives have excellent hole and electron injection and transfer ability by introducing the oligothiophenes at the 7-positions of the quinoline ligand. These results are favorable to establish the structure–photophysical property relationship for enhancing the carrier transfer abilities of Ptq2.