通过密度泛函理论计算、核磁共振和红外光谱对2-(1-氧代-1H-茚-3-基)-2H-茚-1,3-二酮进行结构研究。
Structural study of 2-(1-oxo-1 H-inden-3-yl)-2H-indene-1,3-dione by DFT calculations, NMR and IR spectroscopy.
作者信息
Riahi Siavash, Ganjali Mohammad Reza, Moghaddam Abdolmajid Bayandori, Norouzi Parviz, Hosseiny Davarani Saied Saeed
机构信息
Institute of Petroleum Engineering, Faculty of Engineering, University of Tehran, Iran.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2008 Jun;70(1):94-8. doi: 10.1016/j.saa.2007.07.024. Epub 2007 Jul 25.
Computational studies have been carried out at the DFT-B3LYP/6-31G(d) level of theory on the structural and spectroscopic properties of 2-(1-oxo-1 H-inden-3-yl)-2H-indene-1,3-dione (OID). Experimental studies were conducted on these parameters, including X-ray, FT-IR and 13C NMR spectroscopy. The optimized geometries of OID and its bonding characteristics as well as IR and NMR spectra have been calculated and analyzed. It was observed that the bond lengths and angles in the molecule, obtained by X-ray, IR and NMR at the level of theory, were in a good agreement with those of the experiment. The correlation between the theoretical and the experimental vibrational frequencies and the chemical shifts of the OID molecule were 0.994 and 0.991, respectively. The agreement mutually verified the accuracy of the experimental method and the validity of the applied mathematical model.
已在DFT-B3LYP/6-31G(d)理论水平上对2-(1-氧代-1H-茚-3-基)-2H-茚-1,3-二酮（OID）的结构和光谱性质进行了计算研究。对这些参数进行了实验研究，包括X射线、傅里叶变换红外光谱（FT-IR）和碳-13核磁共振光谱（13C NMR）。已计算并分析了OID的优化几何结构及其键合特性以及红外光谱和核磁共振光谱。观察到，通过X射线、红外光谱和核磁共振在理论水平上获得的分子中的键长和键角与实验结果吻合良好。OID分子的理论振动频率与实验振动频率以及化学位移之间的相关性分别为0.994和0.991。这种一致性相互验证了实验方法的准确性和所应用数学模型的有效性。
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