title: Vibrational assignment of 4-amino-3-penten-2-one.
abstract: The infrared and Raman spectra of 4-amino-3-penten-2-one and its two deuterated analogous have been measured. Comparison between the spectra recorded with two techniques, density functional theory (DFT) calculations and the spectral behavior upon deuteration was used for assignment of the vibrational spectra of the titled compound. DFT suggests a relatively strong intramolecular bent hydrogen bond with N...O distance in the range of 2.64-2.67 A, which is in agreement with the observed vNH at 3180 cm(-1). Existence of an intermolecular hydrogen bond is also shown in both solid and solution phases. The spectroscopic data support the enamine structure for this compound rather than imine structure.
authors.affiliation: Department of Chemistry, Ferdowsi University of Mashhad, Iran. tayyari@ferdowsi.um.ac.ir
authors.forename: Sayyed Faramarz
authors.initials: SF
authors.lastname: Tayyari
authors.forename: Haydar
authors.initials: H
authors.lastname: Raissi
authors.forename: Fariba
authors.initials: F
authors.lastname: Tayyari
mesh_terms: D000588:Amines / Q000737:chemistry; D003903:Deuterium; D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy; D015394:Molecular Structure; D010422:Pentanones / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
chemical_list: D000588:Amines; D010422:Pentanones; D003903:Deuterium