Electronic structure of terthiophene conformers: theoretical and experimental studies

Electronic structure of the ground and excited states of terthiophene was studied theoretically by means of density functional theory (DFT). In particular, investigations are focused on conformational dependence of ground state-excited state excitation energies and localisation of appropriate states. We found that non-planar conformation of terthiophene induces localisation of the ground state and the singlet excited state.