Das Neves Rodrigues, Natercia, Cole-Filipiak, Neil C., Turner, Matthew S. , 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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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
Divisions:	Faculty of Science > Chemistry Faculty of Science > Physics
Type of Data:	Experimental data
Publisher:	Zenodo
Official Date:	30 May 2018
Dates:	Date Event 30 May 2018 Published
Status:	Not Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Open Access
Copyright Holders:	University of Warwick
Description:	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)
RIOXX Funder/Project Grant:	Project/Grant ID RIOXX Funder Name Funder ID EP/L015307/1 [EPSRC] Engineering and Physical Sciences Research Council http://dx.doi.org/10.13039/501100000266 EP/P02209X/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 EP/N010825 [EPSRC] Engineering and Physical Sciences Research Council http://dx.doi.org/10.13039/501100000266 UNSPECIFIED Leverhulme Trust http://dx.doi.org/10.13039/501100000275 UNSPECIFIED Royal Society http://dx.doi.org/10.13039/501100000288
Related URLs:	Related item in WRAP Other
Contributors:	Contribution Name Contributor ID Contact Person Stavros, Vasilios G. 13010

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