title: Theoretical study of the structure-properties relationship in new class of 2,5-di(2-thienyl)pyrrole compounds.
abstract: Detailed studies of the structure-property relationships for conductive polymers are important for the proper understanding of the impact of morphological details on chemical and physical properties. This understanding is necessary for the development of realistic theoretical models. The particular cases of thienyl pyrroles are described. Ab initio methods based on Hartree-Fock (HF) and Density Functional Theory (DFT) calculations with the basis set of 6-31G(d) are performed to determine the molecular structural properties and to calculate FT-IR and NMR spectrum of the title molecule. Moreover, assignments of the vibrational modes are made on the basis of potential energy distribution (PED). Furthermore, the correlations between the observed and calculated frequencies are found to be in good agreement with each other as well as the correlation of the NMR data. A comparison of the experimental and theoretical calculations can be very useful in making correct assignment and understanding the properties and molecular structure relations.
authors.affiliation: Department of Physics, Faculty of Arts and Sciences, Pamukkale University, Kinikli, 20017 Denizli, Turkey. Electronic address: ozsev@pau.edu.tr.
authors.forename: Sevgi
authors.initials: S
authors.lastname: Özdemir Kart
authors.affiliation: Department of Physics, Faculty of Arts and Sciences, Pamukkale University, Kinikli, 20017 Denizli, Turkey.
authors.forename: A
authors.initials: A
authors.lastname: Ebru Tanboğa
authors.affiliation: Department of Chemistry, Faculty of Arts and Sciences, Adnan Menderes University, Aydın, Turkey.
authors.forename: Hakan Can
authors.initials: HC
authors.lastname: Soyleyici
authors.affiliation: Department of Chemistry, Faculty of Arts and Sciences, Pamukkale University, Kinikli, 20017 Denizli, Turkey.
authors.forename: Metin
authors.initials: M
authors.lastname: Ak
authors.affiliation: Department of Physics, Faculty of Arts and Sciences, Pamukkale University, Kinikli, 20017 Denizli, Turkey.
authors.forename: Hasan Hüseyin
authors.initials: HH
authors.lastname: Kart
mesh_terms: D008958:Models, Molecular; D011758:Pyrroles / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: C577872:2,5-(bis-2-thienyl)-pyrrole; D011758:Pyrroles
keywords: Conducting polymer; FT-IR; HF and DFT; NMR