- Vibrational, NMR spectral studies of 2-furoic hydrazide by DFT and ab initio HF methods.
Vibrational, NMR spectral studies of 2-furoic hydrazide by DFT and ab initio HF methods.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (2010-12-31)
V Vimalraj, S Vijayalakshmi, S Umayaparvathi, Akhil R Krishnan
PMID21190896
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.
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