DFT studies of all fluorothiophenes and their radical cations as candidate monomers for conductive polymers

Abstract

In this paper, electronic, structural, and spectroscopic properties of mono-, di-, tri-, and<br />tetrafluorothiophenes and their radical cations are studied using the density functional theory and<br />B3LYP method with 6-311++G** basis set. Also the effects of the number and position of the<br />substituent on the electrochemical properties of the thiophene ring have been studied using<br />optimized structures obtained for these molecules and their cations, vibrational frequencies and<br />nuclear chemical shielding constants of these compounds have been calculated and analyzed.<br />The results of this study including charge and spin-density distribution, size and direction of the<br />dipole moment vector, ionization potential, electric polarizability and NICS show that among all<br />of these compounds 3-fluorothiophene as candidate monomer for new conductive polymers,<br />possesses the most suitable conditions for electropolymerization.