Computational characterization of the β,β-carotene molecule

Carotenoids have a great potential for its use as energy harvesters and as dyes for dye-sensitized solar cells (DSSC). The objective of this work is, as a first step, to calculate the molecular structures and properties of the parent molecule, beta,beta-carotene using different levels of computation in order to establish the most accurate way of studying these compounds. The molecular structure of beta,beta-carotene is presented together with its infrared spectrum (IR), the UV-vis and fluorescence (fluo) spectra, the dipole moment and the isotropic polarizability, the free energy of solvation Delta G(solv) in different solvents, and the chemical reactivity sites through condensed Fukui functions. (C) 2009 Elsevier B.V. All rights reserved.