| Authors | _ |
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| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
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| Page number | 1004-1015 |
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| Serial number | 62 |
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| Volume number | 62 |
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| IF | 2.536 |
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| Paper Type | Full Paper |
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| Published At | 2005 |
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| Journal Grade | ISI |
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| Journal Type | Typographic |
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| Journal Country | Iran, Islamic Republic Of |
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| Journal Index | JCR،Scopus |
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| Keywords | Intramolecular hydrogen bond; Aminoketone; 4, methylamino, 3, penten, 2, one; Vibrational spectra; , , Unsaturated, ketoenamine |
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Abstract
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 ° A. This bond length is about 0.02 °A 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
