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Data for Substituent position effects on sunscreen photodynamics : a closer look at methyl anthranilate
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Das Neves Rodrigues, Natercia, Cole-Filipiak, Neil C., Turner, Matthew A. P., Krokidi, Konstantina, Thornton, Georgia L., Richings, Gareth, Hine, Nicholas and Stavros, Vasilios G. (2018) Data for Substituent position effects on sunscreen photodynamics : a closer look at methyl anthranilate. [Dataset]
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Official URL: https://doi.org/10.5281/zenodo.1255999
Abstract
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.
Item Type: | Dataset | |||||||||||||||||||||
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Subjects: | Q Science > QD Chemistry R Medicine > RC Internal medicine |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Physics |
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Type of Data: | Experimental data | |||||||||||||||||||||
Library of Congress Subject Headings (LCSH): | Sunscreens (Cosmetics), Photochemistry | |||||||||||||||||||||
Publisher: | University of Warwick, Department of Chemistry | |||||||||||||||||||||
Official Date: | 30 May 2018 | |||||||||||||||||||||
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Status: | Not Peer Reviewed | |||||||||||||||||||||
Publication Status: | Published | |||||||||||||||||||||
Media of Output (format): | .xyz .com .log .nw | |||||||||||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | |||||||||||||||||||||
Copyright Holders: | University of Warwick | |||||||||||||||||||||
Description: | Data record consists of 22 data files .xyz , .com , .log , and .nw format. |
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