Vibrational assignment, structure and intramolecular hydrogen bond of 4-methylamino-3-penten-2-one

The molecular structure, intramolecular hydrogen and vibrational frequencies of 4-methylamino-3-penten-2-one were investigated by a series of density functional theoretical (DFT) calculations and ab initio calculation at the post-Hartree–Fock (MP2) level. Fourier transform infrared and Fourier trans...

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Bibliographic Details
Published in:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2005-12, Vol.62 (4), p.1004-1015
Main Authors: Raissi, Heidar, Moshfeghi, Effat, Farzad, Farzaneh
Format: Article
Language:English
Subjects:
4-methylamino-3-penten-2-one
Aminoketone
Hydrogen Bonding
Intramolecular hydrogen bond
Molecular Conformation
Pentanones - analysis
Pentanones - chemistry
Spectrophotometry, Infrared
Spectrum Analysis, Raman
Vibration
Vibrational spectra
α,β-Unsaturated-β-ketoenamine
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Summary:The molecular structure, intramolecular hydrogen and vibrational frequencies of 4-methylamino-3-penten-2-one were investigated by a series of density functional theoretical (DFT) calculations and ab initio calculation at the post-Hartree–Fock (MP2) level. Fourier transform infrared and Fourier transform Raman spectra of this compound and its deuterated analogue were clearly assigned. The calculated geometrical parameters show a strong intramolecular hydrogen bond with a N⋯O distance of 2.622–2.670 Å. This bond length is about 0.02 Å shorter than that in its parent, 4-amino-3- penten-2-one which is in agreement with spectroscopic results. Furthermore, the conformations of methyl groups with respect to the plane of the molecule and with respect to each other were investigated.
ISSN:1386-1425
DOI:10.1016/j.saa.2005.04.022