title: Tautomers and conformers of malonamide, NH2-C(O)-CH2-C(O)-NH2: vibrational analysis, NMR spectra and ab initio calculations.
abstract: The conformational and tautomeric compositions of malonamide, NH2-C(O)-CH2-C(O)-NH2 were determined by vibrational spectroscopy and theoretical calculations (HF/6-31G*, B3PW91/6-31G*). Solid state Fourier transform infrared and Raman spectra were analysed. They reveal the existence of a diketo tautomer. Theoretical calculations predict a diketo structure belonging to the C1 symmetry group. No enol form is present in the molecule in the solid. 13C-NMR studies show only signals of a diketo tautomer.
authors.affiliation: LADECOR, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Argentina.
authors.forename: M M
authors.initials: MM
authors.lastname: Schiavoni
authors.forename: H G
authors.initials: HG
authors.lastname: Mack
authors.forename: S E
authors.initials: SE
authors.lastname: Ulic
authors.forename: C O
authors.initials: CO
authors.lastname: Della Védova
mesh_terms: D009682:Magnetic Resonance Spectroscopy / Q000379:methods; D008314:Malonates / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods; D013059:Spectrum Analysis, Raman / Q000379:methods
chemical_list: D008314:Malonates; C008314:malonamide