摘要
分子的结构， conformational 稳定性和 tert 丁基 N-(2-bromocyclohex-2- enyl ) 的震动的频率 -N-(2-furylmethyl)carbamate 被利用 Hartree-Fock (HF ) 和密度调查有 6-31G* 和 6-31G** 基础集合的功能的理论(DFT ) ab initio 计算。HF 方法获得的优化契约长度和角度价值与试验性的价值显示出最好的协议。观察并且计算的基础的比较震动的频率显示 B3LYP 比为分子的问题的放大 HF 途径优异。为标题混合物计算的最佳的一致可伸缩因素分别地是为 HF， B3LYP，和 BLYP (6-31G*/6-31G**) 的 0.899/0.904， 0.958/0.961 和 0.988/0.989。
The molecular structure, conformafional stability, and vibrational frequencies of ten-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.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2007年第11期1683-1690,共8页
Acta Physico-Chimica Sinica
基金
The project was supported by the Scientific & Research Council of Turkey (2377(103T121))
the Mersin University Research Funds (BAP.ECZ.F.TB.(HA).2006-1).
