Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 22, Issue 24, Pages 13373-13377Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0cp02466j
Keywords
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Funding
- Ministry of Science and Technology of China [2017YFB0203400]
- National Natural Science Foundation of China [21873036]
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This work explores the reactivity of singlet oxygen with respect to two typical reactions: cycloaddition to anthracene and excitation energy transfer (EET) to a carotenoid using diabatic states with multistate density functional theory (MSDFT). Noticeably, the degenerate state(1)Delta(g)has distinct open-shell (OS) and closed-shell (CS) components, and the closed-shell component showed more reactivity than the open-shell one due to the strong diabatic couplings to the product diabatic states. The diabatic perspective presented in this work could also apply to general singlet fission processes.
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