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Theoretical studies of molecular structure and vibrational spectra of O-ethyl benzoylthiocarbamate.

Arslan H, Flörke U, Külcü N

Department of Chemistry, Faculty of Pharmacy, Mersin University, 33169 Mersin, Turkey. arslanh@mersin.edu.tr

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.

Published 29 May 2007 in Spectrochim Acta A Mol Biomol Spectrosc, 67(3): 936-43.
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