Department of Chemistry, Kanchi Mamunivar Centre for Post-Graduate Studies, Puducherry 605 008, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2011 Sep;79(5):1386-94. doi: 10.1016/j.saa.2011.04.073. Epub 2011 May 10.
Fourier transform infrared (FTIR) and FT-Raman spectra have been recorded and an extensive spectroscopic investigations have been carried out on 4-acryloyl morpholine (4AM). Theoretical quantum chemical studies have also been performed. From the ab initio and DFT analysis using HF, B3LYP and B3PW91 methods with 6-31G(d,p) and 6-311G++(d,p) basis sets the energies, structural, thermodynamical and vibrational characteristics of the compound were determined. The energy difference between the chair equatorial and chair axial conformers of 4AM have been calculated by density functional theory (DFT) method. The optimized geometrical parameters, theoretical wavenumbers and thermodynamic properties of the molecule are compared with the experimental values. The effect of acryloyl group on the characteristic frequencies of the morpholine ring has been analysed. The mixing of the fundamental modes with the help of potential energy distribution (PED) through normal co-ordinate analysis has been discussed.
傅里叶变换红外（FTIR）和 FT-Raman 光谱已经被记录下来，并且对 4-丙烯酰吗啉（4AM）进行了广泛的光谱研究。还进行了理论量子化学研究。使用 HF、B3LYP 和 B3PW91 方法，结合 6-31G（d，p）和 6-311G++（d，p）基组，从从头计算和密度泛函理论（DFT）分析中确定了化合物的能量、结构、热力学和振动特性。通过密度泛函理论（DFT）方法计算了 4AM 的椅式赤道和椅式轴向构象之间的能量差。比较了优化的几何参数、理论波数和热力学性质与实验值。分析了丙烯酰基对吗啉环特征频率的影响。通过正则坐标分析，借助势能分布（PED）对基频的混合进行了讨论。
