Rajesh P, Gunasekaran S, Gnanasambandan T, Seshadri S
Department of Physics, Pachaiyappa's College, Chennai 600 030, India.
Research & Development, St. Peter's University, Avadi, Chennai 600 054, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2015 Feb 5;136 Pt B:247-55. doi: 10.1016/j.saa.2014.09.029. Epub 2014 Sep 20.
The complete vibrational assignment and analysis of the fundamental modes of pantoprazole (PPZ) was carried out using the experimental FT-IR, FT-Raman and UV-Vis data and quantum chemical studies. The observed vibrational data were compared with the wavenumbers derived theoretically for the optimized geometry of the compound from the DFT-B3LYP gradient calculations employing 6-31G (d, p) basis set. Thermodynamic properties like entropy, heat capacity and enthalpy have been calculated for the molecule. HOMO-LUMO energy gap has been calculated. The intramolecular contacts have been interpreted using natural bond orbital (NBO) and natural localized molecular orbital (NLMO) analysis. Important non-linear properties such as electric dipole moment and first hyperpolarizability of PPZ have been computed using B3LYP quantum chemical calculation. Finally, the Mulliken population analysis on atomic charges of the title compound has been calculated.
利用实验性傅里叶变换红外光谱（FT-IR）、傅里叶变换拉曼光谱（FT-Raman）和紫外可见光谱（UV-Vis）数据以及量子化学研究，对泮托拉唑（PPZ）的基本振动模式进行了完整的振动归属和分析。将观测到的振动数据与采用6-31G(d, p)基组通过DFT-B3LYP梯度计算得出的该化合物优化几何结构的理论波数进行了比较。计算了该分子的熵、热容和焓等热力学性质。计算了最高占据分子轨道（HOMO）-最低未占据分子轨道（LUMO）能隙。利用自然键轨道（NBO）和自然定域分子轨道（NLMO）分析对分子内接触进行了解释。使用B3LYP量子化学计算方法计算了PPZ的重要非线性性质，如电偶极矩和第一超极化率。最后，计算了标题化合物原子电荷的Mulliken布居分析。
