title: The molecular structure and vibrational spectra of 2-chloro-N-(diethylcarbamothioyl)benzamide by Hartree-Fock and density functional methods.
abstract: 2-Chloro-N-(diethylcarbamothioyl)benzamide (C(12)H(15)ClN(2)OS) has been synthesized and characterized by elemental analysis and IR spectroscopy. The crystal and molecular structure of the title compound has been determined from single crystal X-ray diffraction data. It crystallizes in the orthorhombic space group Pbca, Z=8 with a=9.581(3)A, b=9.992(3)A, c=26.640(8)A, V=2550.5(13)A(3) and D(calc)=1.410 Mg/m(3). The molecular geometry and vibrational frequencies of 2-chloro-N-(diethylcarbamothioyl)benzamide in the ground state have been calculated using the Hartree-Fock and density functional using Becke's three-parameter hybrid method with the Lee, Yang and Parr correlation functional (B3LYP) methods with 3-21G and 6-31G(d) basis sets. The calculated geometric parameters were compared to the corresponding X-ray structure of the title compound. The raw B3LYP frequencies approximate the experimental data much better than the results of Hartree-Fock. The scaled B3LYP/6-31G(d) results were more reliable than those obtained using the B3LYP/3-21G method with the mean absolute deviation about 13.7 cm(-1). On the basis of the comparison between calculated and experimental results, assignments of fundamental vibrational modes were examined.
authors.affiliation: Department of Chemistry, Faculty of Arts and Science, Mersin University, Mersin, Turkey. arslanh@mersin.edu.tr
authors.forename: Hakan
authors.initials: H
authors.lastname: Arslan
authors.forename: Ulrich
authors.initials: U
authors.lastname: Flörke
authors.forename: Nevzat
authors.initials: N
authors.lastname: Külcü
authors.forename: Gün
authors.initials: G
authors.lastname: Binzet
mesh_terms: D001549:Benzamides / Q000737:chemistry*; D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D008956:Models, Chemical; D008968:Molecular Conformation; D013055:Spectrophotometry, Infrared; D013816:Thermodynamics; D014732:Vibration
chemical_list: C527685:2-chloro-N-(diethylcarbamothioyl)benzamide; D001549:Benzamides; C037689:benzamide