Enhancing reverse intersystem crossing process of thermally activated delayed fluorescence molecules with through-space charge transfer feature by acceptor engineering strategy DOI
Kunwei Pang, Huanling Liu, Jianzhong Fan

et al.

Molecular Physics, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 20, 2024

Developing efficient thermally activated delayed fluorescence (TADF) molecule with through-space charge transfer (TSCT) feature remains a great challenge, and theoretical investigation to reveal the inner luminescence mechanisms is highly desired. Herein, photophysical properties of eight TSCT-type TADF molecules are studied by first-principle calculations. Results show that small S1–T1 energy gaps large SOC constants obtained for all molecules, transition can be adjusted acceptor engineering strategy. The ISC RISC processes enhanced adopting A–D–A configurations. Thus, previous experimental measurements reasonably explained, six new proposed.

Language: Английский

Unraveling the Mechanism of Circularly Polarized Thermally Activated Delayed Fluorescence (CP-TADF) in Chiral Two-Coordinated Cu(I) Emitters: A Comprehensive Theoretical Exploration DOI
Lingling Lv,

ZiYe Ning,

YanYing Zhang

et al.

Inorganic Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: March 21, 2025

The circularly polarized thermally activated delayed fluorescence (CP-TADF) processes of four pairs Cu(I)-based chiral enantiomers were calculated by employing the path integral approach to dynamics. results reveal that introduction different substituents at various positions on planar CzP units significantly impacts dissymmetry factor gCPL CP luminescence (CPL). Substituting sixth position hydrogen unit with -CN or -Cl groups increases 2.1 × 10-3 and 2.2 in Sp-MAC-Cu-CNCzP-1 Sp-MAC-Cu-ClCzP, respectively. This is due a small electric transition dipole moment |μ| relatively large magnetic |m|. from CT excitation spatially separated highest-occupied molecular orbital (HOMO) lowest-unoccupied (LUMO) transitions S1 state, leading ΔE(S1 - T1) more efficient TADF. Interestingly, seventh-substituted MAC-Cu-CNCzP-2 complex exhibits substantial increase 0.346 eV, which consequently leads significant decrease kRISC rate, down 3.32 103 s-1, indicating further reverse intersystem crossing (RISC) are failed. Thus, design CP-TADF molecules, key lies regulating balancing factors affecting both TADF CPL properties.

Language: Английский

Citations

0
Enhancing reverse intersystem crossing process of thermally activated delayed fluorescence molecules with through-space charge transfer feature by acceptor engineering strategy DOI
Kunwei Pang, Huanling Liu, Jianzhong Fan

et al.

Molecular Physics, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 20, 2024

Developing efficient thermally activated delayed fluorescence (TADF) molecule with through-space charge transfer (TSCT) feature remains a great challenge, and theoretical investigation to reveal the inner luminescence mechanisms is highly desired. Herein, photophysical properties of eight TSCT-type TADF molecules are studied by first-principle calculations. Results show that small S1–T1 energy gaps large SOC constants obtained for all molecules, transition can be adjusted acceptor engineering strategy. The ISC RISC processes enhanced adopting A–D–A configurations. Thus, previous experimental measurements reasonably explained, six new proposed.

Language: Английский

Citations

0