Vibrational, NMR spectral studies of 2-furoic hydrazide by DFT and ab initio HF methods.

V Vimalraj, S Vijayalakshmi, S Umayaparvathi, Akhil R Krishnan

文献索引：Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 78(2) , 670-5, (2011)

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摘要

The Fourier transform infrared spectra, 1H NMR and 13C NMR spectra of 2-furoic hydrazide have been recorded. Optimized geometry, frequency and intensity of the vibrational bands of 2-furoic hydrazide were obtained by the density functional theory (DFT) and ab initio levels of theory and also 1H NMR, 13C NMR chemical shifts were calculated using 6-31G+(d,p) basis sets. The theoretical values were compared with experimental values.Copyright © 2010 Elsevier B.V. All rights reserved.