Exploring the Photodeactivation Pathways of Pt[O^N^C^N] Complexes: A Theoretical Perspective

In this article, the influence of the tert‐butyl unit on the photodeactivation pathways of PtO^N^C^N] (O^N^C^N=2‐(4‐(3,5‐di‐tert‐butylphenyl)‐6‐(3‐(pyridin‐2‐l)phenyl) pyridin‐2‐yl)phenolate) is investigated by DFT/TDDFT calculations. To further explore the factors that determine the radiative processes, the transition dipole moments of the singlet excited states, spin–orbit coupling (SOC) matrix elements, and energy gaps between the lowest triplet excited states and singlet excited states are calculated. As demonstrated by the results, compared with Pt‐3 , Pt‐1 and Pt‐2 have larger SOC matrix elements between the lowest triplet excited states and singlet excited states, an indicator that they have faster radiative decay processes. In addition, the SOC matrix elements between the lowest triplet excited states and ground states are also computed to elucidate the temperature‐independent non‐radiative decay processes. Moreover, the temperature‐dependent non‐radiative decay mechanisms are also explored via the potential energy profiles.