Events The 13th International Electronic Conference on Synthetic Organic Chemistry

Event submissions

Published

This submission belongs to the session g. Computational Chemistry of the event The 13th International Electronic Conference on Synthetic Organic Chemistry

Published date

30 Oct, 2009

Citation

Manuel Fernández-Gómez, Amparo Navarro, MªPaz Fernández-Liencres, Mónica Moral, José Manuel Granadino-Roldán, Andres Garzón, Gregorio García, DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives, in Proceedings of The 13th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2009, MDPI: Basel, Switzerland, 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 ¹

Amparo Navarro ¹

MªPaz Fernández-Liencres ¹

Mónica Moral ¹

José Manuel Granadino-Roldán ¹

Andres Garzón ¹

Gregorio García ¹

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.

Keywords

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Theoretical study of the ketonization reaction mechanism of acetic acid over SiO₂