有机长余辉分子三重态寿命和磷光辐射速率的理论计算OA

Organic long-persistent luminescent materials exhibit unique photophysical properties by sustaining light emission after excitation removal,demonstrating broad application potential in optoelectronic devices,flexible displays,information encryption,and bioimaging.The long-afterglow performance critically depends on key parameters including triplet exciton lifetime and phosphorescence radiative rate.While conventional experimental approaches face challenges in precisely elucidating the structure-property relationships between microscopic molecular electronic structures and macroscopic luminescent behaviors,computational chemistry methods offer powerful tools to uncover the underlying mechanisms.This study investigates a representative phenothiazine-based organic small-molecule system with long-persistent luminescence.Using density functional theory(DFT),we optimized both ground-state and excited-state geometries and calculated spin-orbit coupling constants.Through time-dependent DFT(TD-DFT)calculations,we evaluated energy-level transition characteristics and radiative decay pathways,thereby revealing the intrinsic correlation between molecular triplet-state lifetimes and long-afterglow radiative rates.By translating cutting-edge research into pedagogical resources,this experiment significantly enhances students'comprehension of excited-state dynamics and material property relationships,providing a valuable case study for computational chemistry courses that combines academic rigor with practical applications.