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

Journal of the Iranian Chemical Research

مقاله 3، دوره 3، شماره 1، اسفند 2010، صفحه 17-30   

نویسندگان

Saeed Jameh-Bozorghi^{* 1}؛ Hossein Shirani²

¹Department of Chemistry, Islamic Azad University, Toyserkan Branch, Toyserkan, Iran

²Young Research Club, Islamic Azad University, Toyserkan Branch, Toyserkan, Iran

چکیده

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.

کلیدواژه‌ها

DFT-B3LYP؛ Dipole moment؛ Fluorothiophenes؛ Conductive polymers

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