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, β,β-carotene using different levels of computation in order to establish the most accurate way of studying these compounds. The molecular structure of β,β-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 ΔG(solv) in different solvents, and the chemical reactivity sites through condensed Fukui functions.