Department of Chemistry, SN College, Kollam 691001, Kerala, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2012 Aug;94:101-9. doi: 10.1016/j.saa.2012.03.014. Epub 2012 Mar 15.
Infrared and Raman spectroscopic analyses were carried out on 4-butyl-1-(4-hydroxyphenyl)-2-phenyl-3,5-pyrazolidinedione. The interpretation of the spectra was aided by DFT calculation of the molecule. The vibrational wavenumbers were examined theoretically using the Gaussian03 set of quantum chemistry codes and the normal modes were assigned by potential energy distribution calculations. A computation of the first hyperpolarizability of the compound indicates that the compound may be a good candidate as a NLO material. Optimized geometrical parameters are in agreement with the reported XRD results. The RMS error of the observed Raman bands and IR bands are found to be 35.09 and 39.57 for HF method and 14.31 and 17.17 for DFT method. The predicted infrared intensities and Raman activities are reported.
对 4-正丁基-1-(4-羟基苯基)-2-苯基-3,5-吡唑烷二酮进行了红外和拉曼光谱分析。通过对分子的 DFT 计算，辅助了光谱的解释。使用 Gaussian03 量子化学代码集对振动波数进行了理论研究，并通过势能分布计算对其进行了归属。对化合物的第一超极化率的计算表明，该化合物可能是一种很好的 NLO 材料候选物。优化的几何参数与报道的 XRD 结果一致。HF 方法的观察到的拉曼带和 IR 带的 RMS 误差分别为 35.09 和 39.57，DFT 方法的 RMS 误差分别为 14.31 和 17.17。报告了预测的红外强度和拉曼活性。
