Substituted oligothiophenes have a long history in the field of organic electronics, as they often combine outstanding electro-optical properties with the ease of synthesis. To assist the rational selection of the most promising structures to be synthesized, there is the demand for tools that allow prediction of the properties of the materials. In this study, we present strategies for synthesis and computational characterization, with respect to the fluorescence behavior of oligothiophene-based materials for organoelectronic applications. In a combined approach, sophisticated computational methodologies are directly compared to experimental results. The M06-2X functional in combination with the polarizable continuum model in a state-specific formulation for excited-state solvation proved to be particularly reliable. In addition, a semiclassical approach for describing the vibrational broadening of the spectra is employed. As a result, a robust procedure for the prediction of the fluorescence spectra of oligothiophene derivatives is presented. A series of thiophene derivatives is analyzed with regard to their luminescent properties. Calculations at the TDDFT level and a semiclassical approach for vibrational broadening are applied to predict the emission spectra. The use of the M06-2X functional and inclusion of solvent effects with the state-specific formulation of the polarizable continuum model solvent model gives results that are in good agreement with the experimental data.
- Wigner distribution
- density functional calculations
- fluorescence spectroscopy
- organic electronics
- vibrational broadening