In this work, we present a comparative study of the second order nonlinear optical properties of a series of chromophores
containing a fused terthiophene, namely dithienothiophene (DTT), as electron relay with either D-π-A or D-π-D
substitution patterns. The effect of the acceptor/donor strength and the solvent polarity confirm the possibility of fine-tuning
optical non-linearities in the asymmetric samples. The geometrical and electronic properties calculated in solution
reveal that push-pull chromophores become highly polarized as the dielectric constant of the solvent increases.
Theoretical NLO calculations furthermore reveal a moderate nonlinear optical activity for the symmetric samples.
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.
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.
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