title: Computational exploration of the photoprotective potential of gadusol.
abstract: 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.
authors.affiliation: Departamento de Química, Universidad de La Rioja, Centro de Investigación en Síntesis Química (CISQ Madre de Dios 51, 26006, Logroño, Spain.
authors.forename: Raúl
authors.initials: R
authors.lastname: Losantos
authors.affiliation: Departamento de Química, Facultad de Ciencias Exactas y Naturales, Universidad Nacional de Mar del Plata, Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET Dean Funes 3350, B7602AYL, Mar del Plata, Argentina.
authors.forename: M Sandra
authors.initials: MS
authors.lastname: Churio
authors.affiliation: Departamento de Química, Universidad de La Rioja, Centro de Investigación en Síntesis Química (CISQ Madre de Dios 51, 26006, Logroño, Spain.
authors.forename: Diego
authors.initials: D
authors.lastname: Sampedro
keywords: ab initio calculations; absorption; conical intersections; energy conversion; photochemistry