Ramya T, Gunasekaran S, Ramkumaar G R
Department of Physics, C.T.T.E. College for Women, Perambur, Chennai 600011, TN, India; PG and Research Department of Physics, Pachaiyappa's College, Chennai 600030, TN, India.
Research and Development, St. Peter's Institute of Higher Education and Research, St. Peter's University, Avadi, Chennai 600054, TN, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2015;149:132-42. doi: 10.1016/j.saa.2015.04.033. Epub 2015 Apr 22.
The experimental and theoretical spectra of (S)-2-Oxopyrrolidin-1-yl Butanamide (S2OPB) were studied. FT-IR and FT-Raman spectra of S2OPB in the solid phase were recorded and analyzed in the range 4000-450 and 5000-50 cm(-1) respectively. The structural and spectroscopic analyses of S2OPB were calculated using ab initio Hartree Fock (HF) and density functional theory calculations (B3PW91, B3LYP) with 6-31G(d,p) basis set. A complete vibrational interpretation has been made on the basis of the calculated Potential Energy Distribution (PED). The HF, B3LYP and B3PW91 methods based NMR calculation has been used to assign the (1)H NMR and (13)C NMR chemical shift of S2OPB. Comparative study on UV-Vis spectral analysis between the experimental and theoretical (B3PW91, B3LYP) methods and the global chemical parameters and local descriptor of reactivity through the Fukui function were performed. Finally the thermodynamic properties of S2OPB were calculated at different temperatures and the corresponding relations between the properties and temperature were also studied.
对(S)-2-氧代吡咯烷-1-基丁酰胺（S2OPB）的实验光谱和理论光谱进行了研究。分别记录并分析了S2OPB在固相中的傅里叶变换红外光谱（FT-IR）和傅里叶变换拉曼光谱（FT-Raman），范围分别为4000 - 450 cm⁻¹和5000 - 50 cm⁻¹。使用从头算哈特里-福克（HF）方法以及密度泛函理论计算（B3PW91、B3LYP）并结合6 - 31G(d,p)基组，对S2OPB进行了结构和光谱分析。基于计算得到的势能分布（PED）进行了完整的振动归属。使用基于HF、B3LYP和B3PW91方法的核磁共振计算来确定S2OPB的¹H NMR和¹³C NMR化学位移。通过实验和理论（B3PW91、B3LYP）方法对紫外可见光谱分析进行了对比研究，并通过福井函数对反应性的全局化学参数和局部描述符进行了研究。最后计算了S2OPB在不同温度下的热力学性质，并研究了这些性质与温度之间的相应关系。
