Solvent Effect of Water on the UV-B Absorption of Plant Sunscreen Agents

Min Hu Ke Ye Jun Jiang Guozhen Zhang

Min Hu, Ke Ye, Jun Jiang, Guozhen Zhang. Solvent Effect of Water on the UV-B Absorption of Plant Sunscreen Agents[J]. Chinese Journal of Chemical Physics . doi: 10.1063/1674-0068/cjcp2210146
Citation: Min Hu, Ke Ye, Jun Jiang, Guozhen Zhang. Solvent Effect of Water on the UV-B Absorption of Plant Sunscreen Agents[J]. Chinese Journal of Chemical Physics . doi: 10.1063/1674-0068/cjcp2210146

doi: 10.1063/1674-0068/cjcp2210146

Solvent Effect of Water on the UV-B Absorption of Plant Sunscreen Agents

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  • Figure  1.  Structural formulas of sinapic acid (trans -SA), sinapoyl malate (trans -SM), and oxybenzone.

    Figure  2.  The HOMO and LUMO of trans -SM2− (top panel) and trans -SM (bottom panel) in gas phase.

    Figure  3.  Primary Kohn-Sham orbitals involved in the first singlet excitation of trans -SM2− in the gas phase and PCM model, respectively.

    Figure  4.  (a) Structures of trans -SM2− in the gas phase and explicit solvation model, respectively. (b) The UV-Vis oscillator strength of SM2− in the gas phase (red points); in the explicit solvation model (black points) and the deformed anion after removal of water molecules in the explicit solvation model (blue points).

    Figure  5.  Primary Kohn-Sham orbitals involved in the first singlet excitation of trans -SM2− in different solvation models.

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  • 收稿日期:  2022-10-10
  • 录用日期:  2023-01-11
  • 网络出版日期:  2023-02-11

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