Related Experiment Video
Updated: Oct 23, 2025
Influence of Hybrid Perovskite Fabrication Methods on Film Formation, Electronic Structure, and Solar Cell Performance
Published on: February 27, 2017
New insights into ESIPT mechanism of three sunscreen compounds in solution: A combined experimental and theoretical
Feixiang Ji1, Yurong Guo1, Mengqi Wang1
1Tianjin Key Laboratory of Molecular Optoelectronic Sciences, Institute of Chemistry, National Demonstration Center for Experimental Chemistry & Chemical Engineering Education, National Virtual Simulation Experimental Teaching Center for Chemistry & Chemical Engineering Education, Department of Chemistry, School of Science, Tianjin University, Tianjin, 300354, China.
Abstract:
In this present work, we have successfully designed and investigated three flavonoid sunscreen compounds. Based on steady-state spectroscopy and time-dependent density functional theory (TDDFT), the mechanism of excited state intramolecular proton transfer (ESIPT) of sunscreen compounds was studied. The calculated UV-vis absorption spectra and fluorescence emission spectra are in good agreement with the experimental results in methanol solution. The potential energy curve demonstrates that the ESIPT process can easily occur in the three sunscreen compounds without energy barrier. Therefore, the absorbed excitation energy can get back to the ground state through a non-radiative relaxation process. Light stability tests ensure that the three flavonoids have the potential as sunscreens. This work provides not only an application of the ESIPT process in sunscreen mechanisms, but also a theory basis for the development of novel sunscreen molecules.
