Molecular insight into the polymorphism-dependent organic phosphorescence

Enhancing reverse intersystem crossing and horizontal dipole orientation for near-infrared thermally activated delayed fluorescence molecules by donor engineering strategy

“…44–46 The related methodology and applications have been extensively utilized by Shuai, Peng, Ma, etc . 47–68 In addition, the non-equilibrium geometries have decisive contributions for both radiative and non-radiative rates, and this could generate remarkable influence on the excited state energy consumption processes. However, in the TVCF method, it cannot fully capture the impact of non-equilibrium geometries on radiative and non-radiative rates, especially when the non-Condon effects are significant.…”

Role of halogen effects and cyclic imide groups in constructing red and near-infrared room temperature phosphorescence molecules: theoretical perspective and molecular design

“…12 Based on these experimental explorations, corresponding theoretical investigations to reveal the internal luminescence mechanism are also important. [13][14][15][16][17] Ma, Peng, and Shuai found that the electrostatic interactions in the crystal could lead to changes in the excited state transition properties, and thus enhance the radiative rate of phosphorescence, and so an orbital transition attribute descriptor was proposed to characterize the phosphorescent efficiency and phosphorescent lifetime, whereby the relationships between basic structures and the efficiencies of RTP molecules could be theoretically revealed. [18][19][20] Moreover, Ma et al quantitatively evaluated the excited state properties of the molecules by QM/ MM, time-dependent density functional theory (TD-DFT), and TVCF methods.…”