Krishnakumar V, Keresztury Gabor, Sundius Tom, Seshadri S
Department of Physics, Periyar University, Salem, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2007 Nov;68(3):845-50. doi: 10.1016/j.saa.2006.12.069. Epub 2007 Jan 12.
The FT-IR and FT-Raman spectra of 1-methyl-4-piperidone was recorded and the observed bands were interpreted with the aid of normal coordinate analysis following a full structure optimization and force field calculation based on the density functional theory (DFT) using the standard B3LYP/6-311G** method and basis set combinations. A very good agreement obtained between the simulated and experimental spectra was established and unambiguous vibrational assignments of various modes were proposed based on the results of potential energy distribution (PED) calculations.
记录了1-甲基-4-哌啶酮的傅里叶变换红外光谱（FT-IR）和傅里叶变换拉曼光谱（FT-Raman），并在基于密度泛函理论（DFT）使用标准的B3LYP/6-311G**方法和基组组合进行全结构优化和力场计算之后，借助于正则坐标分析对观察到的谱带进行了解释。模拟光谱与实验光谱之间取得了非常好的一致性，并基于势能分布（PED）计算结果提出了各种模式的明确振动归属。
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