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

محورهای موضوعی : Journal of the Iranian Chemical Research

Saeed Jameh-Bozorghi ¹ (Department of Chemistry, Islamic Azad University, Toyserkan Branch, Toyserkan, Iran)
Hossein Shirani ² (Young Research Club, Islamic Azad University, Toyserkan Branch, Toyserkan, Iran)

تاریخ دریافت : 1388/10/20 تاریخ پذیرش : 1388/11/21 تاریخ انتشار : 1389/09/29

کلید واژه: DFT-B3LYP, Dipole moment, Fluorothiophenes, Conductive polymers,

چکیده مقاله :

In this paper, electronic, structural, and spectroscopic properties of mono-, di-, tri-, andtetrafluorothiophenes and their radical cations are studied using the density functional theory andB3LYP method with 6-311++G** basis set. Also the effects of the number and position of thesubstituent on the electrochemical properties of the thiophene ring have been studied usingoptimized structures obtained for these molecules and their cations, vibrational frequencies andnuclear 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 thedipole moment vector, ionization potential, electric polarizability and NICS show that among allof these compounds 3-fluorothiophene as candidate monomer for new conductive polymers,possesses the most suitable conditions for electropolymerization.

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