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

Min Hu; Ke Ye; Jun Jiang; Guozhen Zhang

doi:10.1063/1674-0068/cjcp2210146

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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

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

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

doi: 10.1063/1674-0068/cjcp2210146

Hefei National Laboratory for Physical Sciences at the Microscale, CAS Center for Excellence in Nanoscience, Collaborative Innovation Center of Chemistry for Energy Materials, School of Chemistry and Materials Science, University of Science and Technology of China, Hefei 230026, China

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Corresponding author: Email: guozhen@ustc.edu.cn
Received Date: 2022-10-10
Accepted Date: 2023-01-11

Available Online: 2023-02-11

Abstract

Abstract

UV-B (280–320 nm) sunscreening is crucial for lives on Earth. Examining the role of surrounding of UV-B screening molecules can help us better understand UV-B absorption. Water is ubiquitous in cells as the solvent, but its impacts on UV-B absorption of sunscreen agents are underexplored. Herein, we report a first-principle study on UV-B absorption of sinapate esters (SM) and relevant molecular species, with a focus on the solvent effect of water. The capability of UV-B screening by anions of SM, the proposed species for actual sunscreening, is shaped by water. Both the implicit water providing the dielectric environment of solvation and the explicit water molecules forming hydrogen bonding to SM anion can appreciably alter the nature of transition orbitals responsible to the UV-B absorption of the anion. Finally, we find the molecular dipole moment of an organic UV-B screening agent can be an indicator of its UV-B screening sensitivity to the surrounding water. Our work may serve as a starting point of developing new water-soluble UV-B screening agent.
- UV-B,
- Sunscreen,
- Solvent effect,
- Time-dependent density functional theory

These authors contributed equally to this work.

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References(41)

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