Theoretical investigation on orange-emitting cyclometalated platinum (II) complexes containing organosilyl/organocarbon-substituted 2-(2-thienyl)pyridine ligands

This paper presents a theoretical investigation of structural, optical, and phosphorescence properties of four cyclometalated Pt(II) complexes containing substituted 2-(2-thienyl)pyridine ligands using DFT and TD-DFT methods. Geometrical parameters of ground states were calculated and compared with available experimental data. Electronic absorptions were studied and assigned in terms of natural transition orbitals. Phosphorescence spectra have been simulated with adiabatic Hessian and adiabatic shift approaches according to the Franck-Condon approximation. Theoretical and experimental results agree and show that the four complexes exhibit two intense bands in orange region. Main normal modes involved in phosphorescence bands were analyzed and assigned.

Automated summary

In this study, a theoretical investigation of the structural, optical, and phosphorescence properties of four cyclometalated Pt(II) complexes containing substituted 2-(2-thienyl)pyridine ligands was conducted using DFT and TD-DFT methods. The results were compared with available experimental data, and the main normal modes involved in phosphorescence bands were analyzed and assigned.