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

Shirani, Hossein; Jameh-Bozorghi, Saeed; Yousefi, Ali

doi:10.1063/1.4906668

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

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Abstract

In this paper, electronic, structural, and 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 of fluorine atoms on the properties of the thiophene ring have been studied using optimized structures obtained for these molecules and their radical cations; vibrational frequencies, spin-density distribution, size and direction of the dipole moment vector, ionization potential, electric Polarizabilities, HOMO–LUMO gaps and NICS values of these compounds have been calculated and analyzed.

Authors:

Shirani, Hossein ^[1]; Jameh-Bozorghi, Saeed ^[2]; Yousefi, Ali ^[3]

Young Researchers Club, Islamic Azad University, Toyserkan Branch, Toyserkan (Iran, Islamic Republic of)
Department of Chemistry, Islamic Azad University, Arak Branch, Arak (Iran, Islamic Republic of)
Department of Computer Engineering, Islamic Azad University, Hamedan Branch, Hamedan (Iran, Islamic Republic of)

Publication Date:: Thu Jan 22 00:00:00 EST 2015

OSTI Identifier:: 22390896

Resource Type:: Journal Article

Journal Name:: AIP Conference Proceedings

Additional Journal Information:: Journal Volume: 1642; Journal Issue: 1; Conference: ICCMSE-2010: International Conference of Computational Methods in Sciences and Engineering 2010, Kos (Greece), 3-8 Oct 2010; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0094-243X

Country of Publication:: United States

Language:: English

Subject:: 74 ATOMIC AND MOLECULAR PHYSICS; ATOMS; CATIONS; DENSITY FUNCTIONAL METHOD; DIPOLE MOMENTS; FLUORINE; IONIZATION POTENTIAL; MOLECULAR ORBITAL METHOD; MOLECULES; MONOMERS; POLARIZABILITY; POLYCYCLIC SULFUR HETEROCYCLES; POLYMERS; RADICALS; SPIN; THIOPHENE; VECTORS

Citation Formats


                    Shirani, Hossein, Jameh-Bozorghi, Saeed, and Yousefi, Ali. DFT studies of all fluorothiophenes and their cations as candidate monomers for conductive polymers.  United States: N. p., 2015. 
        Web.  doi:10.1063/1.4906668.

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                    Shirani, Hossein, Jameh-Bozorghi, Saeed, & Yousefi, Ali. DFT studies of all fluorothiophenes and their cations as candidate monomers for conductive polymers.  United States.  https://doi.org/10.1063/1.4906668

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                    Shirani, Hossein, Jameh-Bozorghi, Saeed, and Yousefi, Ali. 2015.  
        "DFT studies of all fluorothiophenes and their cations as candidate monomers for conductive polymers".  United States.  https://doi.org/10.1063/1.4906668.

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@article{osti_22390896,

  title        = {DFT studies of all fluorothiophenes and their cations as candidate monomers for conductive polymers},

  author       = {Shirani, Hossein and Jameh-Bozorghi, Saeed and Yousefi, Ali},

  abstractNote = {In this paper, electronic, structural, and 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 of fluorine atoms on the properties of the thiophene ring have been studied using optimized structures obtained for these molecules and their radical cations; vibrational frequencies, spin-density distribution, size and direction of the dipole moment vector, ionization potential, electric Polarizabilities, HOMO–LUMO gaps and NICS values of these compounds have been calculated and analyzed.},

  doi          = {10.1063/1.4906668},

  url          = {https://www.osti.gov/biblio/22390896},
  journal      = {AIP Conference Proceedings},

  issn         = {0094-243X},

  number       = 1,

  volume       = 1642,

  place        = {United States},

  year         = {Thu Jan 22 00:00:00 EST 2015},

  month        = {Thu Jan 22 00:00:00 EST 2015}

}

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