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Citation: Chao Zheng, Chengxi Sun, Runfeng Chen. Theoretical calculations of triplet state lifetimes and phosphorescence radiative rates in organic long-persistent luminescence molecules: Introducing a comprehensive computational chemistry experiment[J]. University Chemistry, ;2026, 41(6): 374-384. doi: 10.12461/PKU.DXHX202507082 shu

Theoretical calculations of triplet state lifetimes and phosphorescence radiative rates in organic long-persistent luminescence molecules: Introducing a comprehensive computational chemistry experiment

Institute of Advanced Materials (IAM), Nanjing University of Posts & Telecommunications, Nanjing 210023, Jiangsu Province, China

Corresponding author: Runfeng Chen, iamrfchen@njupt.edu.cn
Received Date: 21 July 2025
Revised Date: 9 September 2025

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.
1. [1]
2. [2]
3. [3]
  Q. Li, Y. He, K. Lv, H. Ma, Spectrochim Acta A 2023, 287(2), 122077.
4. [4]
  K. Shizu, H. Kaji, J. Phys. Chem. A. 2021, 125(40), 9000.
5. [5]
6. [6]
  M.L. Schluter, Sham. Phys. Today1982, 35(2), 36.
7. [7]
8. [8]
  E. Runge, E. Gross, Phys. Rev. Lett. 1984, 52(12), 997.
9. [9]
  J. Li, Z. Li, H. Liu, H. Gong, J. Zhang, Y. Yao, Q. Guo, Front. Chem. 2022, 10, 999856.
10. [10]
  J. Zugazagoitia, C. Almora-Diaz, J. Peon, J. Phys. Chem. A 2008, 112(3), 358.
11. [11]
12. [12]
1. [1]
  Xu Li , Qinglan Li , Qingji Wang . Research and Practice of Computational Chemistry in Inorganic Chemistry Education. University Chemistry, 2025, 40(7): 345-351. doi: 10.12461/PKU.DXHX202408114
2. [2]
  Chenxu Gong , Weizhen Wang , Ruiying Zhang , Wenfeng Wang , Yuanming Li , Yaofeng Yuan , Keyin Ye . Computational Chemistry-Assisted Organic Structure Analysis (CCAOSA): A Case Study of Propeller-Shaped Hexabenzotriphenylene. University Chemistry, 2026, 41(4): 438-446. doi: 10.12461/PKU.DXHX202503076
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4. [4]
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5. [5]
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6. [6]
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7. [7]
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8. [8]
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9. [9]
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10. [10]
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11. [11]
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12. [12]
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13. [13]
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14. [14]
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