Journal
CHEMISTRYOPEN
Volume 4, Issue 2, Pages 155-160Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/open.201402125
Keywords
ab initio calculations; absorption; conical intersections; energy conversion; photochemistry
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Funding
- Spanish MICINN [CTQ2011-24800]
- CONICET [PIP-0211]
- UNMDP [15-E611]
- Programa de Fortalecimiento de Redes Interuniversitarias, PPUA-SPU Ministerio de Educacion de la Nacion (Argentina)
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Gadusol shows one of the simplest structures among a series of natural UV-absorbing compounds that have been related to the photoprotective and antioxidant functions in aquatic organisms. CASPT2//CASSCF methodology was used to carry out a theoretical study on this basic structure in order to describe the underlying features responsible for the photoprotective capacity of the molecule. The influence of the enol-enolate equilibrium on the photophysical properties was explored. The results confirm that both forms undergo a rapid deactivation, which very efficiently dissipates light energy as heat. This work highlights the potential of molecular-level studies to provide an understanding of natural photoprotective mechanisms and gives support to the future design of structurally related new synthetic sunscreens.
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