物理化学学报 >> 2007, Vol. 23 >> Issue (11): 1683-1690.doi: 10.1016/S1872-1508(07)60082-5

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Tert-butyl N-(2-bromocyclohex-2-enyl)-N-(2-furylmethyl)carbamate的结构和振动光谱

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
  • 收稿日期:2007-05-07 修回日期:2007-08-02 发布日期:2007-11-01
  • 通讯作者: ARSLAN Hakan E-mail:arslanh@mersin.edu.tr

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

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摘要： 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.

关键词: DFT, HF, Vibrational frequency, Molecular calculation, Furan, Cycloaddition

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