A theoretical study on spectroscopic properties and quantum yields of chiral-at-metal cyclometalated Pt(II) complexes.

A new kind of chiral-at-metal Pt(II) complexes have been explored with theoretical methods. These chiral complexes are synthesized with achiral chelate ligands and the platinum(II) ions serve as the stereo center. To explore the intersystem crossing (ISC) and radiative decay process, we investigated the absorption and phosphorescence property, spin-orbit coupling (SOC) matrix element, major intersystem crossing channel and phosphorescent transition rate. For the temperature-dependent nonradiative decay process, the metal-centered excited state (3MC), the transition state (TS), and the minimum energy crossing point (MECP) were investigated with theoretical calculation. The way of temperature-independent nonradiative decay which has weak influence on nonradiative decay rate was also compared through the calculation of reorganization energy (λ) between the ground state (S 0) and the lowest triplet excited state(T 1). • A new kind of chiral-at-metal cyclometalated Pt(II) complexes have been explored. • The intersystem crossing rates of S n.→ T m have been analyzed. • The radiative and nonradiative rates have been discussed. [ABSTRACT FROM AUTHOR]