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oai:figshare.com:article/33802945 2026-09-15T15:28:52Z portal_1197 item_type_3 month_year_09_2026

Data for Wavepacket insights into the photoprotection mechanism of the UV filter methyl anthranilate Natercia Das Neves Rodrigues (7660781) Neil C. Cole-Filipiak (2228263) Karl N. Blodgett (1847263) Chamara Abeysekera (1357956) Timothy S. Zwier (1295928) Vasilios G. Stavros (1263888) Ultraviolet radiation Photoelectron spectroscopy Wave packets Migrated from ePrints Meradimate is a broad-spectrum ultraviolet absorber used as a chemical filter in commercial sunscreens. Herein, we explore the ultrafast photodynamics occurring in methyl anthranilate (precursor to Meradimate) immediately after photoexcitation with ultraviolet radiation to understand the mechanisms underpinning Meradimate photoprotection. Using time-resolved photoelectron spectroscopy, signal from the first singlet excited state of methyl anthranilate shows an oscillatory behavior, i.e. quantum beats. Our studies reveal a dependence of the observed beating frequencies on photoexcitation wavelength and photoelectron kinetic energy, unveiling the different Franck-Condon overlaps between the vibrational levels of the ground electronic, first electronic excited, and ground cationic states of methyl anthranilate. By evaluating the behavior of these beats with increasing photon energy, we find evidence for intramolecular vibrational energy redistribution on the first electronic excited state. Such energy redistribution hinders efficient relaxation of the electronic excited state, making methyl anthranilate a poor choice for an efficient, efficacious sunscreen chemical filter.<br><br>Data record consists of 13 data files in .csv format and 1 MATLAB file in .m format. Geometries of the S0,eq (S0_geom.csv), S1,eq (S1_geom.csv), and D+0,eq (D0+_geom.csv) states of MA contain atom labels (e.g. C) and Cartesian coordinates in four columns; distances are in Angstroms (Å). All TR-PES transients are formatted as comma separated variable text files: each column is the photoelectron intensity at one time delay (labeled in the first row) with one eKE value per row (labeled in the first column). Files are labeled with the molecule, pump wavelength, probe wavelength, and a date (e.g. MA_344_285_18June2018.csv). The MATLAB code used to calculate the wavepacket “transients” is also contained herein as wavepacket.m. The code takes user inputs such as the Franck-Condon factors and laser pulse spectral characteristics. The LIF spectrum of photoexcited MA (MA_LIF.csv) is also presented as two columns: pump photon energy and LIF intensity. 2018-10-26T00:00:00Z Dataset Dataset 10.82444/warw.33802945.v1 https://figshare.com/articles/dataset/Data_for_Wavepacket_insights_into_the_photoprotection_mechanism_of_the_UV_filter_methyl_anthranilate/33802945 CC BY 4.0