Electronic Couplings for Singlet Oxygen Photosensitization and Its Molecular Orbital Overlap Description

Jiaying Chen; Tongmei Ma; Shuming Bai; Qiang Shi

doi:10.1063/1674-0068/cjcp2112290

Volume 35 Issue 1

Feb. 2022

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Jiaying Chen, Tongmei Ma, Shuming Bai, Qiang Shi. Electronic Couplings for Singlet Oxygen Photosensitization and Its Molecular Orbital Overlap Description[J]. Chinese Journal of Chemical Physics , 2022, 35(1): 219-226. doi: 10.1063/1674-0068/cjcp2112290

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Jiaying Chen, Tongmei Ma, Shuming Bai, Qiang Shi. Electronic Couplings for Singlet Oxygen Photosensitization and Its Molecular Orbital Overlap Description[J]. Chinese Journal of Chemical Physics , 2022, 35(1): 219-226. doi: 10.1063/1674-0068/cjcp2112290

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Electronic Couplings for Singlet Oxygen Photosensitization and Its Molecular Orbital Overlap Description

doi: 10.1063/1674-0068/cjcp2112290

Jiaying Chen^{a, b},
Tongmei Ma^{a
,
,},
Shuming Bai^{b
,
,},
Qiang Shi^{b, c, d
,
,}

a.
School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou 510641, China
b.
Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China
c.
University of Chinese Academy of Sciences, Beijing 100049, China
d.
Physical Science Laboratory, Huairou National Comprehensive Science Center, Beijing 101407, China

More Information

Corresponding author: Tongmei Ma, E-mail: tongmei@scut.edu.cn; Shuming Bai, E-mail: baishuming@iccas.ac.cn; Qiang Shi, E-mail: qshi@iccas.ac.cn
Received Date: 2021-12-21
Accepted Date: 2022-01-27
Publish Date: 2022-02-27

Abstract

Abstract

The reaction of triplet fusion, also named triplet-triplet annihilation, has attracted a lot of research interests because of its wide applications in photocatalytic, solar cells, and bio-imaging. As for the singlet oxygen photosensitization, the reactive singlet oxygen species are generated through the energy transfers from photosensitizer (PS) to ground triplet oxygen molecule. In this work, we computed the electronic coupling for singlet oxygen photosensitization using the nonadiabatic coupling from the quantum chemical calculation. Then we utilized the molecular orbital (MO) overlaps to approximate it, where the MOs were computed from isolated single molecules. As demonstrated with quantitative results, this approach well describes the distribution of the coupling strength as the function of the intermolecular distance between the sensitizer and O$ _2 $, providing us a simple but effective way to predict the coupling of triplet fusion reactions.
- Triplet fusion,
- Singlet oxygen,
- Photosensitization,
- Electronic coupling,
- Molecular orbital overlap

^†Part of Special Issue "In Memory of Prof. Nanquan Lou on the occasion of his 100th anniversary".

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