大学化学2026，Vol.41Issue(6)：374-384,11.DOI:10.12461/PKU.DXHX202507082
有机长余辉分子三重态寿命和磷光辐射速率的理论计算
Theoretical calculations of triplet state lifetimes and phosphorescence radiative rates in organic long-persistent luminescence molecules:Introducing a comprehensive computational chemistry experiment
摘要
Abstract
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.关键词
计算化学/有机长余辉/超长有机磷光/自旋轨道耦合/三重态激子/磷光辐射速率/教学研究Key words
Computational chemistry/Organic long-persistent luminescence/Ultralong organic phosphorescence/Spin-orbit coupling/Triplet exciton/Phosphorescence radiative rate/Teaching-oriented research分类
社会科学引用本文复制引用
郑超,孙诚希,陈润锋..有机长余辉分子三重态寿命和磷光辐射速率的理论计算[J].大学化学,2026,41(6):374-384,11.基金项目
南京邮电大学教改项目(JG03014JX58) （JG03014JX58）
国家自然科学基金项目(62374093,22275097,62288102) （62374093,22275097,62288102）
