Abstract
In this study, a theoretical approach was used to study the UV absorption of the UVB filter, 4-methylbenzylidene camphor. The main objective of this work was to design new UVA filters based on this rather photo-stable compound, so that photo-degradation in this UV region can be avoided without the use of other molecules. This objective was achieved by the simultaneous addition of two appropriate substituents, which led to red-shifts of up to 0.69 eV while maintaining appreciable oscillator strength. Also, useful structure-energy relationships were derived, which allow for the development of more UVA filters based on 4-methylbenzylidene camphor.
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Electronic supplementary information (ESI) available: Cartesian coordinates of the studied molecules. Orbital representation for MBC13 and MBC17. See DOI: 10.1039/c4pp00392f
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Pinto da Silva, L., Ferreira, P.J.O., Miranda, M.S. et al. A theoretical study of the UV absorption of 4-methylbenzylidene camphor: from the UVB to the UVA region. Photochem Photobiol Sci 14, 465–472 (2015). https://doi.org/10.1039/c4pp00392f
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DOI: https://doi.org/10.1039/c4pp00392f