Theoretical study on the electronic, structural, properties and reactivity of a series of mono-, di-, tri- and tetrafluorothiophenes as monomers for new conducting polymers

► Electrochemical stability of thiophene and 3-fluorothiophene are greater than all fluorothiophenes. ► The 3-fluorothiophene and 3,4-difluorothiophene possess the largest NICS value among all fluorothiophenes. ► 3-Fluorothiophene is the best candidate monomer for the synthesis of corresponding conducting polymers.