Department of Physics, Periyar University, Salem 636011, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2011 Sep;79(5):1959-68. doi: 10.1016/j.saa.2011.05.100. Epub 2011 Jun 12.
In this work, the experimental and theoretical vibrational spectra of pyrazole (PZ) and 3,5-dimethyl pyrazole (DMP) have been studied. FTIR and FT-Raman spectra of the title compounds in the solid phase are recorded in the region 4000-400 cm(-1) and 4000-50 cm(-1), respectively. The structural and spectroscopic data of the molecules in the ground state are calculated using density functional methods (B3LYP) with 6-311+G** basis set. The vibrational frequencies are calculated and scaled values are compared with experimental FTIR and FT-Raman spectra. The observed and calculated frequencies are found to be in good agreement. The complete vibrational assignments are performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanical (SM) method. 13C and 1H NMR chemical shifts results are compared with the experimental values.
在这项工作中，研究了吡唑（PZ）和 3,5-二甲基吡唑（DMP）的实验和理论振动光谱。在固态下记录了标题化合物在 4000-400 cm(-1) 和 4000-50 cm(-1) 范围内的 FTIR 和 FT-Raman 光谱。使用密度泛函方法（B3LYP）和 6-311+G**基组计算了分子在基态下的结构和光谱数据。计算了振动频率，并将缩放值与实验 FTIR 和 FT-Raman 光谱进行了比较。观察到的和计算出的频率吻合得很好。根据振动模式的总能量分布（TED），用量子力学（SM）方法进行了完整的振动分配。13C 和 1H NMR 化学位移结果与实验值进行了比较。
