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Structural study of 2-(1-oxo-1 H-inden-3-yl)-2H-indene-1,3-dione by DFT calculations, NMR and IR spectroscopy.

Riahi S, Ganjali MR, Moghaddam AB, Norouzi P, Hosseiny Davarani SS

Institute of Petroleum Engineering, Faculty of Engineering, University of Tehran, Iran. riahisv@khayam.ut.ac.ir

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.

Published 6 May 2008 in Spectrochim Acta A Mol Biomol Spectrosc, 70(1): 94-8.
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