title: Vibrational, NMR spectral studies of 2-furoic hydrazide by DFT and ab initio HF methods.
abstract: 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.
authors.affiliation: Department of Chemistry, Annamalai University, Annamalai Nagar, Chidambaram, Tamil Nadu 608002, India. chemvimal@yahoo.co.in
authors.forename: V
authors.initials: V
authors.lastname: Vimalraj
authors.forename: S
authors.initials: S
authors.lastname: Vijayalakshmi
authors.forename: S
authors.initials: S
authors.lastname: Umayaparvathi
authors.forename: Akhil R
authors.initials: AR
authors.lastname: Krishnan
mesh_terms: D000577:Amides / Q000737:chemistry; D005663:Furans / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D014732:Vibration
chemical_list: D000577:Amides; D005663:Furans; C022231:2-furoic acid hydrazide