Torsional broadening in absorption and emission spectra of bithiophene as calculated by time-dependent density functional theory

The optimized geometries of bithiophene in the electronic ground and excited state have been calculated by time-dependent density functional theory using the hybrid functional B3-LYP. The dependence of the singlet excitation energies and transition dipoles on the torsion between the two thienyl groups has been determined and compared with the torsional potential curve previously found for biphenyl. Based on these data the torsional progressions in absorption and emission have been computed quantum-mechanically in order to show their contribution to the inhomogeneous broadening in the respective spectra of bithiophene. (c) 2008 Elsevier B.V. All rights reserved.