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

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:
 [1] ;  [2] ;  [3]
  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)
Publication Date:
OSTI Identifier:
22390896
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; 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)
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