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DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives
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1  Department of Physical and Analytical Chemistry, University of Jaén, Campus Las Lagunillas, 23071 Jaén, Spain

Abstract: In this work, we have studied from a theoretical perspective the electronic properties such as HOMO → LUMO excitation energy, ionization potential and reorganization energy of oligotiophenes and their alkyl and alcoxy derivatives. The effect of charge injection was also studied. The oligomeric approximation was employed in order to calculate the band gap and ionization potential of an ideal polymeric chain for each one of the selected systems. The variation of reorganization energy on the backbone length was also analyzed.