Mari Carmen Ruiz Delgado

Perfluorination of tetracene: effects on the optical gap and electron-acceptor properties. An electrochemical, theoretical DFT, and Raman spectroscopic study

We report the synthesis and characterization of perfluorinated tetracene; a material with potential applications in organic electronics. The electrochemical behaviour of the compound is analyzed by differential pulse voltammetry, and compared with that of tetracene. The structure of perfluorotetracene is planar as observed for pentacene. We also report a comparative Raman spectroscopic study of tetracene and perfluorotetracene in relation to their π-conjugational properties. Density functional theory (DFT) calculations have been also performed, at the B3LYP/6-31G** level, to assess information regarding the topologies and energies of the frontier molecular orbitals (MOs) around the gap, and about the vibrational normal modes associated with the Raman features selectively enhanced by the π-conjugation.

Quantum Chemical DFT and Spectroscopic UV-Vis-NIR Analysis of a Series of Push-Pull Oligothiophenes End-Capped by Amino/Cyanovinyl Groups

A series of push-pull chromophores built around thiophene-based π-conjugating spacers and bearing various types of amino-donors and cyanovinyl-acceptors have been analyzed by means of UV-Vis-NIR spectroscopic measurements. Density functional theory (DFT) calculations have also been performed to help the assignment of the most relevant electronic features and to derive useful information about the molecular structure of these NLO-phores. The effects of the donor/acceptor substitution in the electronic and molecular properties of the π -conjugated spacer have been addressed. The effectiveness of the intramolecular charge transfer (ICT) has also been tested as a function of the nature of the end groups (i.e., electron-donating or electron-withdrawing capabilities).

DFT and raman/UV-Vis-NIR spectroscopic study of fused α-oligothiophenes with five and seven rings in neutral and doped states

We report the characterization of novel oligothienoacenes with five and seven fused thiophene rings; materials with potential applications in organic electronics. The compounds were investigated, both in their neutral and doped forms, by UV-Vis-NIR and FT-Raman spectroscopies. Density functional theory (DFT) calculations have been also performed to assess information regarding the minimum-energy molecular structure, atomic charges distribution, topologies and energies of the frontier molecular orbitals (MOs) around the gap, vibrational normal modes related to the main Raman features, and vertical one-electron excitations giving rise to the main optical absorptions.