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

Journal Article · Thu Jan 22 00:00:00 EST 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4906668· OSTI ID:22390896

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

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

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.

• OSTI ID: 22390896
• Journal Information: AIP Conference Proceedings, Vol. 1642, 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); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

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