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- W3148338909 abstract "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。" @default.
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- W3148338909 date "2007-01-01" @default.
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- W3148338909 title "Structure and Vibrational Spectra of Tert-butyl N-（2- bromocyclohex-2-enyl）-N-（2-furylmethyl）carbamate" @default.
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