title: Micro-Raman, mid-IR, far-IR and DFT studies on 2-[4-(4-fluorobenzamido)phenyl]benzothiazole.
abstract: Molecular structure of 2-[4-(4-Fluorobenzamido)phenyl]benzothiazole was determined by quantum chemical calculations. MidIR and FarIR spectra were recorded at room temperature, with 4 cm(-1) resolution in the 4000-400 cm(-1) and 700-30 cm(-1) regions, respectively for the first time. Raman spectrum was recorded in the 4000-100 cm(-1) range. Optimized molecular structure and vibrational wavenumbers of the compound in its ground state have been calculated by using Density Functional Theory using B3LYP functional with 6-311++G(d,p) basis set. Vibrational wavenumbers were seen to be in good agreement with the experimental IR data. Furthermore, assignments of each vibrational mode were interpreted in terms of potential energy distributions in detail.
authors.affiliation: University of Istanbul, Faculty of Science, Physics Department, Vezneciler-Fatih, TR-34134 Istanbul, Turkey. Electronic address: unsalan@istanbul.edu.tr.
authors.forename: O
authors.initials: O
authors.lastname: Unsalan
authors.affiliation: Bozok University, Faculty of Art & Sciences, Physics Department, TR-66100 Yozgat, Turkey; Sorgun Vocational School, Bozok University, Yozgat 66100, Turkey.
authors.forename: Y
authors.initials: Y
authors.lastname: Sert
authors.affiliation: Bozok University, Faculty of Art & Sciences, Chemistry Department, TR-66200 Yozgat, Turkey.
authors.forename: H
authors.initials: H
authors.lastname: Ari
authors.affiliation: University of Coimbra, Chemistry Department, P-3004-535 Coimbra, Portugal.
authors.forename: A
authors.initials: A
authors.lastname: Simão
authors.affiliation: University of Istanbul, Faculty of Science, Physics Department, Vezneciler-Fatih, TR-34134 Istanbul, Turkey.
authors.forename: A
authors.initials: A
authors.lastname: Yilmaz
authors.affiliation: Bozok University, Faculty of Art & Sciences, Physics Department, TR-66100 Yozgat, Turkey.
authors.forename: M
authors.initials: M
authors.lastname: Boyukata
authors.affiliation: University of Istanbul, Faculty of Science, Physics Department, Vezneciler-Fatih, TR-34134 Istanbul, Turkey.
authors.forename: O
authors.initials: O
authors.lastname: Bolukbasi
authors.affiliation: Ankara University, Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Tandoğan, TR-06100 Ankara, Turkey.
authors.forename: K
authors.initials: K
authors.lastname: Bolelli
authors.affiliation: Ankara University, Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Tandoğan, TR-06100 Ankara, Turkey.
authors.forename: I
authors.initials: I
authors.lastname: Yalcin
mesh_terms: D052160:Benzothiazoles / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014732:Vibration
chemical_list: C000593268:2-(4-(4-fluorobenzamido)phenyl)benzothiazole; D052160:Benzothiazoles; C005465:benzothiazole
keywords: 2-[4-(4-Fluorobenzamido)phenyl]benzothiazole; DFT; Far-infrared; Micro-Raman; Mid-infrared; PED