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

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