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

The Fourier transform infrared spectra, (1)H NMR and (13)C 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 (OFT) and ab initio levels of theory and also (1)H NMR, (13)C NMR chemical shifts were calculated using 6-31G+(d,p) basis sets. The theoretical values were compared with experimental values. (C) 2010 Elsevier B.V. All rights reserved.