Vibrations of polythiophenes

Structural and vibrational properties of thiophene oligomers up to the dodecamer have been investigated by first principles calculations. The main goal is to provide more detailed interpretations of the infrared and Raman spectra, extending the insights to odd-sized polythiophenes, which have not been treated so far. The calculated electronic, geometric, and vibrational features show better consistency and agreement with experimental data than previously published theoretical results.