Add time:07/14/2019         Source:sciencedirect.com

The molecular structure, conformational stability and vibrational frequencies of tert-butyl N-(2-bromocyclohex-2- enyl)-N-(2-furylmethyl)carbamate 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.

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