Avvaiyar Government College for Women, Karaikal 609602, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2010 May;75(5):1523-9. doi: 10.1016/j.saa.2010.02.010. Epub 2010 Feb 24.
In this work, the vibrational spectral analysis was carried out by using FT-IR and FT-Raman spectroscopy in the range 400-4000 and 50-3500cm(-1) respectively, for the title molecule. The structural and spectroscopic data of the molecule in the ground state were calculated by using density functional method using 6-311++G(d,p) basis set. The vibrational frequencies were calculated and scaled values were compared with experimental FT-IR and FT-Raman spectra. The observed and calculated frequencies are found to be in good agreement. The complete assignments of all the vibrational mode were performed on the basis of the total energy distributions (TED). (13)C and (1)H NMR chemical shifts results were given and are in agreement with the corresponding experimental values. The theoretically constructed FT-IR and FT-Raman spectra exactly coincides with experimental one.
在这项工作中，通过使用 FT-IR 和 FT-Raman 光谱在范围 400-4000 和 50-3500cm(-1) 分别进行了振动光谱分析，用于标题分子。使用密度泛函方法，使用 6-311++G(d,p)基组，在基态下计算了分子的结构和光谱数据。计算了振动频率，并将缩放值与实验 FT-IR 和 FT-Raman 光谱进行了比较。观察到和计算的频率之间存在良好的一致性。根据总能量分布 (TED) 对所有振动模式进行了完整的分配。给出了 (13)C 和 (1)H NMR 化学位移结果，与相应的实验值一致。理论构建的 FT-IR 和 FT-Raman 光谱与实验结果完全吻合。
