title: Synthesis and spectroscopic characterization on 4-(2,5-di-2-thienyl-1H-pyrrol-1-yl) benzoic acid: A DFT approach.
abstract: A complete structural and vibrational analysis of the 4-(2,5-di-2-thienyl-1H-pyrrol-1-yl) benzoic acid (TPBA), was carried out by ab initio calculations, at the density functional theory (DFT) method. Molecular geometry, vibrational wavenumbers and gauge including atomic orbital (GIAO) (13)C NMR and (1)H NMR chemical shift values of (TPBA), in the ground state have been calculated by using ab initio density functional theory (DFT/B3LYP) method with 6-311G(d,p) as basis set for the first time. Comparison of the observed fundamental vibrational modes of (TPBA) and calculated results by DFT/B3LYP method indicates that B3LYP level of theory giving yield good results for quantum chemical studies. Vibrational wavenumbers obtained by the DFT/B3LYP method are in good agreement with the experimental data. The study was complemented with a natural bond orbital (NBO) analysis, to evaluate the significance of hyperconjugative interactions and electrostatic effects on such molecular structure. By using TD-DFT method, electronic absorption spectra of the title compound have been predicted and a good agreement with the TD-DFT method and the experimental one is determined. In addition, the molecular electrostatic potential (MEP), frontier molecular orbitals analysis and thermodynamic properties of TPBA were investigated using theoretical calculations.
authors.affiliation: Department of Physics, Ahi Evran University, Kırsehir, Turkey.
authors.forename: M
authors.initials: M
authors.lastname: Kurt
authors.affiliation: Department of Physics, Ahi Evran University, Kırsehir, Turkey.
authors.forename: E Babur
authors.initials: EB
authors.lastname: Sas
authors.affiliation: Department of Engineering Sciences, Faculty of Engineering, Izmir Katip Celebi University, Cigli, 35620 Izmir, Turkey.
authors.forename: M
authors.initials: M
authors.lastname: Can
authors.affiliation: Izmir Katip Celebi University, Material Science and Engineering, Cigli, Izmir, Turkey.
authors.forename: S
authors.initials: S
authors.lastname: Okur
authors.affiliation: Ege University, Solar Energy Institute, 35040 Bornova, Izmir, Turkey.
authors.forename: S
authors.initials: S
authors.lastname: Icli
authors.affiliation: Izmir Katip Celebi University, Material Science and Engineering, Cigli, Izmir, Turkey.
authors.forename: S
authors.initials: S
authors.lastname: Demic
authors.affiliation: Department of Mechatronics Engineering, H.F.T. Technology Faculty, Celal Bayar University, Turgutlu, Manisa, Turkey.
authors.forename: M
authors.initials: M
authors.lastname: Karabacak
authors.affiliation: Department of Physics (Science and Humanities), Sri Manakula Vinayagar Engg. College, Madagadipet, Puducherry 605107, India.
authors.forename: T
authors.initials: T
authors.lastname: Jayavarthanan
authors.affiliation: Department of Physics (Engg.), Annamalai University, Annamalai Nagar 608 002, Tamil Nadu, India. Electronic address: sundaraganesan_n@yahoo.com.
authors.forename: N
authors.initials: N
authors.lastname: Sundaraganesan
keywords: DFT; NBO; NMR; TPBA; Thermodynamic properties; Vibrational assignments