Baker, Lewis A., Clark, Sarah L., Habershon, Scott and Stavros, Vasilios G. (2017) Data for Ultrafast transient absorption spectroscopy of the sunscreen constituent ethylhexyl triazone. [Dataset]

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Abstract

The ultrafast photoprotection mechanisms in operation in ethylhexyl triazone (EHT, octyl triazone), an approved ultraviolet-B (UV-B) chemical filter for commercial sunscreens, remain elusive, with a notable absence of ultrafast time-resolved measurements. These large organic molecules are of increasing interest as they are suspected to be less likely to penetrate the skin than some of the smaller approved filters, thereby reducing the possible adverse effects from sunscreen products. We apply femtosecond transient absorption spectroscopy with electronic structure calculations to unravel the complete photodeactivation mechanism that EHT undergoes after UV-B irradiation. We propose that this involves ultrafast internal conversion of the initially photoexcited n1ππ* state that couples to the ground state via a 11ππ*/S0 conical intersection, enabling multiple absorption and recovery cycles, as one would anticipate from a highly efficient filter. We also observe long-lived photoproducts which, based on previous studies along with present electronic structure calculations, we attribute to trapped excited populations in the S1 and T1 states.

Item Type:	Dataset
Subjects:	Q Science > QC Physics Q Science > QD Chemistry
Divisions:	Faculty of Science > Chemistry Faculty of Science > Centre for Scientific Computing
Type of Data:	Variety of analyses
Library of Congress Subject Headings (LCSH):	Photoabsorption, Spectrum analysis, Ultraviolet radiation, Photochemistry, Sunscreens (Cosmetics)
Publisher:	Chemistry, University of Warwick
Official Date:	13 June 2017
Dates:	Date Event 24 April 2017 Submitted 13 June 2017 Published
Status:	Not Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Open Access
Copyright Holders:	University of Warwick
Description:	See README.txt Plain Text (headings for data columns within each figure file)
RIOXX Funder/Project Grant:	Project/Grant ID RIOXX Funder Name Funder ID EP/F500378/1 [EPSRC] Engineering and Physical Sciences Research Council http://dx.doi.org/10.13039/501100000266 EP/J007153 [EPSRC] Engineering and Physical Sciences Research Council http://dx.doi.org/10.13039/501100000266 UNSPECIFIED Royal Society http://dx.doi.org/10.13039/501100000288
Related URLs:	Publisher Related item in WRAP
Contributors:	Contribution Name Contributor ID Depositor Baker, Lewis A. 66164

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