Research Department of Physics, Arignar Anna Government Arts College, Musiri, Tiruchirapalli 621211, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2012 Nov;97:1101-10. doi: 10.1016/j.saa.2012.07.112. Epub 2012 Aug 3.
The experimental FT-IR (4000-400 cm(-1)) and FT-Raman (3500-100 cm(-1)) spectra of 4-Methylmorpholine were recorded. The observed bands were interpreted with the aid of normal coordinate analysis and force field calculations based on density functional theory (DFT) using B3LYP functional theory (DFT) using B3LYP functional with 6-311+G and 6-3++G basis sets. The complete assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes, calculated with scaled quantum mechanical (SQM) method. The molecular structure and vibrational frequencies, infrared intensities and Raman scattering actives have been calculated frequency showed the best agreement with experimental results. The formation of the hydrogen bond was investigated using NBO calculations. The calculated HOMO and LUMO energies show that charge transfer occur within the molecule. The dipolemoment (μ) and polarizability (α), anisotropy polarizability (Δα) and first hyperpolarizability (β(total)) of the molecule have been reported.
实验 FT-IR（4000-400cm(-1)) 和 FT-Raman（3500-100cm(-1)) 光谱的 4-甲基吗啉被记录下来。观察到的带与用密度泛函理论（DFT）使用 B3LYP 功能理论（DFT）的辅助下进行了正常坐标分析和力场计算基于密度泛函理论（DFT）使用 B3LYP 功能，基组为 6-311+G 和 6-3++G。基于振动模式的势能分布（PED）进行了完整的分配，通过比例量子力学（SQM）方法计算。计算了分子结构和振动频率、红外强度和拉曼散射活性，结果显示与实验结果吻合得最好。使用 NBO 计算研究了氢键的形成。计算得到的 HOMO 和 LUMO 能量表明电荷在分子内转移。报告了分子的偶极矩（μ）和极化率（α）、各向异性极化率（Δα）和第一超极化率（β（总））。
