Demetrio A. da Silva Filho

TL;DR: This work characterize here at a quantum-chemical level the molecular parameters governing charge transport in the hopping regime in 1D arrays built with different types of molecules and demonstrates that a strong localization of the molecular orbitals in push-pull compounds is generally detrimental to the charge transport properties.

TL;DR: The results suggest that exciton dissociation in a single molecule give rise to localized, polaron-like charge carrier and it is concluded that temperature effects also help the bimolecular recombination process, as observed experimentally.

TL;DR: This study indicates that the tuning of the range-separation parameter is crucial to improve the description of the optical properties of conjugated molecules when TDDFT is used.

TL;DR: The coordinated [9]aneS3 ligand shows fluxional behavior in its NMR spectra, resulting in a single 13C NMR resonance despite the asymmetric coordination environment of the cyclometallating ligand.

TL;DR: In this paper, a series of fluorenone-centered compounds of increasing size were analyzed by means of density functional theory (DFT) calculations and experimental characterizations, and it was shown that while the absorption energy band is intrinsically related to a π-π* transition between orbitals strongly localized on the fluorenon core, its position and intensity are affected by the tendency of these compounds to associate/aggregate in their ground state even in solution.