Theoretical study on the electronic,structural, properties and reactivity of a series of mono-, di-, tri- and tetrachlorothiophenes as well as corresponding radical cation forms as monomers for conducting polymers |
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Authors: | Hossein Shirani IL Beigi Saeed Jameh-Bozorghi |
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Institution: | (1) Young Researchers Club, Toyserkan Branch, Islamic Azad University, Toyserkan, Iran;(2) Department of Chemistry, Toyserkan Branch, Islamic Azad University, Toyserkan, Iran |
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Abstract: | In this paper, electrical and structural properties of mono-, di-, tri- and tetrachlorothiophenes and their radical cations
have been studied using the density functional theory and B3LYP method with 6-311++G** basis set. The effects of the number
and position of the substituent of chlorine atoms on the properties of the thiophene ring for all chlorothiophenes and their
radical cations have been studied. Vibrational frequencies, nuclear chemical shielding constants, spin-density distribution,
size and direction of dipole moment vector, ionization potential, electric polarizabilities and NICS values of these compounds
have been calculated as well. The analysis of these data showed that double bonds in 3-chlorothiophene are more delocalized
and it is the best possible candidate monomer among all chlorothiophenes for the synthesis of corresponding conducting polymers
with modified characteristics. |
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