Acta Phys. -Chim. Sin. ›› 2007, Vol. 23 ›› Issue (11): 1683-1690.doi: 10.1016/S1872-1508(07)60082-5

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Structure and Vibrational Spectra of Tert-butyl N-(2-bromocyclohex-2-enyl)-N-(2-furylmethyl)carbamate

ARSLAN Hakan; DEMIRCAN Aydin   

  1. Department of Chemistry, Faculty of Arts and Science, Mersin University, 33343-Mersin, Turkey; Department of Chemistry, Faculty of Arts and Science, University of Niggde, 51100-Niggde, Turkey
  • Received:2007-05-07 Revised:2007-08-02 Published:2007-11-01
  • Contact: ARSLAN Hakan E-mail:arslanh@mersin.edu.tr

Abstract: The molecular structure, conformational stability, and vibrational frequencies of tert-butyl N-(2-bromocyclohex-2-enyl)-N-(2-furylmethyl)carbamate (TBBFC) were investigated by utilizing the Hartree-Fock (HF) and density functional theory (DFT) ab initio calculations with 6-31G* and 6-31G** basis sets. The optimized bond length and angle values obtained by HF method showed the best agreement with the experimental values. Comparison of the observed and calculated fundamental vibrational frequencies indicated that B3LYP was superior to the scaled HF approach for molecular problems. Optimal uniform scaling factors calculated for the title compound are 0.899/0.904, 0.958/0.961, and 0.988/0.989 for HF, B3LYP, and BLYP (6-31G*/6-31G**), respectively.

Key words: DFT, HF, Vibrational frequency, Molecular calculation, Furan, Cycloaddition