Theoretical Studies on the Photophysical Properties of the Ag(I) Complex for Thermally Activated Delayed Fluorescence Based on TD-DFT and Path Integral Dynamic Approaches.

ABSTRACT: Theoretical calculation not only is a powerful tool to deeply explore photophysical processes of the emitters but also provides a theoretical basis for material renewal and design strategy in the future. In this work, the interconversion and decay rates of the thermally activated delayed fluorescence (TADF) process of the rigid Ag(dbp)(P₂-nCB) complex are quantitatively calculated by employing the optimally tuned range-separated hybrid functional (ω*B97X-D3) method combined with the path integral approach to dynamics considering the Herzberg-Teller and the Duschinsky rotation effects within a multimode harmonic oscillator model. The calculated results show that the small energy splitting ΔE(S₁-T₁) = 742 cm^-1 (experimental value of 6

SUBMITTER: Lv L 

PROVIDER: S-EPMC8892646 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature