Insights into ESIPT-induced multicolor fluorescence emission in 2-(2′-hydroxy-5′-bromo)phenylbenzimidazole: a spectroscopic and TDDFT study DOI Creative Commons
Yumeng Wang,

Mingxia Hu,

Qianqian Yue

et al.

RSC Advances, Journal Year: 2024, Volume and Issue: 14(53), P. 39759 - 39768

Published: Jan. 1, 2024

Multicolor luminescent materials are widely used in the information encryption and decryption; however, based on ESIPT reaction, there remains a significant gap mechanism understanding of multicolor process.

Language: Английский

A theoretical investigation of heavy atom and oxidation effects in MR-TADF emitters for OLEDs: a combined DFT, double hybrid DFT, CCSD, and QM/MM approaches DOI
Singaravel Nathiya,

Murugesan Panneerselvam,

Luciano T. Costa

et al.

Physical Chemistry Chemical Physics, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

We theoretically design MR-TADF emitters by incorporating heavy atoms such as (sulfur and selenium), their subsequent oxidation, peripheral donors into organo-boron nitrogen systems.

Language: Английский

Citations

0
Bayesian Molecular Optimization for Accelerating Reverse Intersystem Crossing DOI Creative Commons
Taehyun Won, Naoya Aizawa, Yu Harabuchi

et al.

Chemical Science, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

Spin conversion in molecular excited states is crucial for the development of next-generation optoelectronic devices.

Language: Английский

Citations

0
Selective Deuteration-Enhanced Phosphorescent Performance in Square-Planar Tetradentate Pt(II) Complexes: Unveiling the Role of Vibration Coupling in Electronic Transitions DOI

Junjie Lin,

Cong Zhang,

Xiao‐Chun Hang

et al.

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

Published: April 24, 2025

Deuteration enhances the organic light-emitting diode (OLED) stability and performance. Theoretical calculations on square-planar tetradentate Pt(II) complexes show that deuteration exerts no electronic effects because deuterium has same number of electrons as hydrogen. Consequently, equilibrium structures (ground/excited states), frontier molecular orbital (FMO) distributions energy levels, natural transition orbitals (NTOs), spin-orbital coupling (SOC) remain unchanged. Deuteration-doubled mass lowers vibrational frequencies, reducing levels zero-point (ZPE) by about 2.08 kcal/mol per deuteration, while slightly affecting 0-0 (E0-0) reorganization energy. Frequency reduction suppresses nonradiative decay rates (knr), boosting photoluminescence quantum yield (PLQY). Analyses Huang-Rhys factors (S) Franck-Condon (FC) significant changes in mid-to-high-frequency particle hole. Altered wave functions enhance Herzberg-Teller (HT) dipole moment, radiative (kr). Selective Cz ring effectively increases kr, knr, modulates fine structure spectrum, comparable to perdeuteration. C-D bond chemical degradation rate is 3.94 times slower than C-H, further improving stability. These results establish a framework for optimizing emitters extending OLED operating lifetimes.

Language: Английский

Citations

0
Origins of Narrowband Emission in Nitrogen/Carbonyl Multiresonance Thermally Activated Delayed Fluorescence Emitters: Steric Locks and Vibrational Coupling Effects DOI

Zhipeng Guo,

Yanan Zhu, Austin Zhou

et al.

The Journal of Physical Chemistry Letters, Journal Year: 2024, Volume and Issue: 15(46), P. 11664 - 11670

Published: Nov. 14, 2024

The incorporation of

Language: Английский

Citations

0
Insights into ESIPT-induced multicolor fluorescence emission in 2-(2′-hydroxy-5′-bromo)phenylbenzimidazole: a spectroscopic and TDDFT study DOI Creative Commons
Yumeng Wang,

Mingxia Hu,

Qianqian Yue

et al.

RSC Advances, Journal Year: 2024, Volume and Issue: 14(53), P. 39759 - 39768

Published: Jan. 1, 2024

Multicolor luminescent materials are widely used in the information encryption and decryption; however, based on ESIPT reaction, there remains a significant gap mechanism understanding of multicolor process.

Language: Английский

Citations

0