title: Theoretical studies of molecular structure and vibrational spectra of O-ethyl benzoylthiocarbamate.
abstract: O-Ethyl benzoylthiocarbamate has been synthesized and characterized by elemental analysis and FT-IR. The crystal structure was determined by X-ray diffraction analysis. Title compound crystallizes in the orthorhombic space group Pna2(1), with Z=4. Unit cell parameters a=9.941(3)A, b=9.352(3)A, c=10.962(3)A and V=1019.1(5)A(3). The molecular geometry and vibrational frequencies of O-ethyl benzoylthiocarbamate in the ground state has 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 computational frequencies are in good agreement with the observed results. Comparison of the observed fundamental vibrational frequencies of O-ethyl benzoylthiocarbamate and calculated results by density functional B3LYP and Hartree-Fock methods indicate that B3LYP is superior to the scaled Hartree-Fock approach for molecular vibrational problems.
authors.affiliation: Department of Chemistry, Faculty of Pharmacy, Mersin University, 33169 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
mesh_terms: D004577:Electron Probe Microanalysis; D008956:Models, Chemical; D008962:Models, Theoretical; D015394:Molecular Structure; D017550:Spectroscopy, Fourier Transform Infrared; D013859:Thiocarbamates / Q000737:chemistry*; D014732:Vibration; D014961:X-Ray Diffraction
chemical_list: D013859:Thiocarbamates