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

Raissi H, Moshfeghi E, Farzad F

Chemistry Department, Birjand University, Birjand, Iran. hraeisi@birjand.ac.ir

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.

Published 23 November 2005 in Spectrochim Acta A Mol Biomol Spectrosc, 62(4): 1004-15.
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