DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

Manuel Fernández-Gómez; Amparo Navarro; MªPaz Fernández-Liencres; Mónica Moral; José Manuel Granadino-Roldán; Andres Garzón; Gregorio García

doi:10.3390/ecsoc-13-00147

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DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

Manuel Fernández-Gómez

Amparo Navarro

MªPaz Fernández-Liencres

Mónica Moral

José Manuel Granadino-Roldán

Andres Garzón

Gregorio García

¹ Department of Physical and Analytical Chemistry, University of Jaén, Campus Las Lagunillas, 23071 Jaén, Spain

Published: 30 October 2009 by MDPI in The 13th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry

https://doi.org/10.3390/ecsoc-13-00147

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.

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