Understanding the role of symmetric functionalisation on a photoisomerisation pathway

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.