Abstract
In this work, we verified that the newly synthesized octyl urocanate compounds (U1 and U2) can significantly absorb UVB and confirmed their excellent light stability. In addition, we combined the Proton Nuclear Magnetic Resonance (1HNMR) and Time-Dependent Density Functional Theory (TDDFT) calculation methods to clearly explain the UV protection mechanism of U1 and U2. Octyl urocanate can be excited to an excited state after absorbing ultraviolet light in the UVB region. After that, the isomerized molecules at the conical intersection point (CI) between the potential energy surfaces (PESs) of the S1 and S0 states, rapidly relax to the ground state from the S1 excited state in the form of a non-radiative transition. Ultrafast trans-cis photoisomerization can be carried out in a very short time. We found the characteristic peak of cis-U1 from the NMR of trans-U1 after being irradiated by the laser. Therefore, the energy absorbed by U1 and U2 can be quickly consumed through the non-radiative photoisomerization process. Therefore, we believe that octyl urocanate U1 and U2 are very good potential sunscreen molecules that absorb UVB.
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