2026-10-14T07:02:11Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33803338 2026-09-15T15:35:45Z portal_1197 item_type_3 month_year_09_2026

Understanding the role of symmetric functionalisation on a photoisomerisation pathway M. A. P. Turner (6242210) J. M. Wooley (24943198) Jonathan J. P. Peters (3777724) Michael D. Horbury (1263885) Vasilios G. Stavros (1263888) Photoisomerization Symmetric functions Migrated from ePrints Photoisomerisation has been shown to be an efficient excited-state relaxation mechanism for a variety of nature-based and artificial-based molecular systems. Here we report on the excited-state relaxation dynamics and consequent photostability of a symmetrically functionalised cinnamate by transient electronic absorption spectroscopy, along with complementary computational and steady-state spectroscopy methods. The findings are then discussed in comparison to 2-ethylhexyl-E-4-methoxycinnamate, a structurally related ‘off the shelf’ chemical filter present in commercial sunscreens with a similar absorption profile. The present study allows for a like-for-like comparison beween 2-ethylhexyl-E-4-methoxycinnamate and the functionalised cinnamate, driven by the need to enhance solar protection across both the UVA and UVB regions of the electromagnetic spectrum.<br><br>Data record consists of 28 raw data files in .nw , .out and .xyz format. Data contains DFT geometry optimizations of potential sunscreen compounds as well as TD-DFT calculations on the optimized structures. The calculations were conducted using NWChem (PBE0/cc-pVTZ) with a COSMO implicit solvent model (acetonitrile). 2018-07-04T00:00:00Z Dataset Dataset 10.82444/warw.33803338.v1 https://figshare.com/articles/dataset/Understanding_the_role_of_symmetric_functionalisation_on_a_photoisomerisation_pathway/33803338 CC BY 4.0