2026-10-06T16:04:54Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33802939 2026-09-15T15:28:45Z portal_1197 item_type_3 month_year_09_2026

Data for Substituent position effects on sunscreen photodynamics : a closer look at methyl anthranilate Natercia Das Neves Rodrigues (7660781) Neil C. Cole-Filipiak (2228263) Matthew A. P. Turner (9177095) Konstantina Krokidi (24905941) Georgia L. Thornton (15991565) Gareth Richings (24877405) Nicholas Hine (7188104) Vasilios G. Stavros (1263888) Sunscreens (Cosmetics) Photochemistry Migrated from ePrints Towards the development of a bottom-up rationale for sunscreen design, the effects of substituent position on the ultrafast photodynamics of the sunscreen precursor methyl anthranilate (MA, an ortho compound) were evaluated by studying para- and meta-MA in vacuum. Time-resolved ion yield (TR-IY) measurements reveal a long-lived S1 excited state (≫ 1.2 ns) for para-MA, proposed to be the result of a weakly fluorescent, bound excited state. In the case of meta-MA, TR-IY transients reveal a much faster (∼2 ns) excited state relaxation, possibly due to multiple low-lying S1/S0 conical intersections of prefulvenic character. While meta-MA may not be an ideal sunscreen ingredient due to a low ultraviolet absorbance, its comparatively efficient relaxation mechanism may constitute an alternative to common sunscreen relaxation pathways. Thus, our results should prompt further studies of prefulvenic relaxation pathways in potential sunscreen agents.<br><br>Data record consists of 22 data files .xyz , .com , .log , and .nw format. The archive contains example computational input and output files for both species, including: TD-DFT files for use with NWChem SA-CASSCF conical intersection search files for use with Gaussian 03 CASPT2 files for use with Gaussian 03 DFT relaxed geometries for para-MA and meta-MA (e.g. para_0_opt.xyz) SA-CASSCF conical intersection geometries from both molecules as (e.g. p1.xyz) 2018-05-30T00:00:00Z Dataset Dataset 10.82444/warw.33802939.v1 https://figshare.com/articles/dataset/Data_for_Substituent_position_effects_on_sunscreen_photodynamics_a_closer_look_at_methyl_anthranilate/33802939 CC BY 4.0