title: Experimental and density functional theory and ab initio Hartree-Fock study on the vibrational spectra of 5-chloro-6-(4-chlorobenzoyl)-2-benzothiazolinone molecule.
abstract: The vibrational frequencies and infrared intensities of 5-chloro-6-(4-chlorobenzoyl)-2-benzothiazolinone (abbreviated as CCB) molecule in the ground state were calculated by HF and DFT (B3LYP and BLYP) methods using different basis sets to elucidate the molecular structure. The solid-state FT-IR spectrum was measured and compared with calculated values. CCB was found to have two different stable conformations. The dihedral angles alpha and beta (i.e. C9-C8-C12-C18 and C8-C12-C18-C17, respectively) were computed as -59.6 degrees and -14.5 degrees for the most stable conformer. The comparison of the theoretical and experimental geometries of the title compound indicated that the X-ray parameters fairly well agree with the theoretically obtained values for the most stable conformer. The calculated vibrational frequencies are also in good agreement with the experimental results.
authors.affiliation: Department of Physics, Eskişehir Osmangazi University, Turkey. etasal@ogu.edu.tr
authors.forename: Erol
authors.initials: E
authors.lastname: Taşal
authors.forename: Isa
authors.initials: I
authors.lastname: Sidir
authors.forename: Yadigar
authors.initials: Y
authors.lastname: Gülseven
authors.forename: Cemil
authors.initials: C
authors.lastname: Oğretir
authors.forename: Tijen
authors.initials: T
authors.lastname: Onkol
mesh_terms: D052160:Benzothiazoles / Q000737:chemistry*; D006801:Humans; D008968:Molecular Conformation; D015394:Molecular Structure; D013057:Spectrum Analysis / Q000379:methods*; D013816:Thermodynamics; D014732:Vibration
chemical_list: D052160:Benzothiazoles; C058836:benzothiazoline