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Vibrational assignment, structure and intramolecular hydrogen bond of 4-methylamino-3-penten-2-one
Heidar Raissi1, Effat Moshfeghi, Farzaneh Farzad
1Chemistry Department, Birjand University, Birjand, Iran. hraeisi@birjand.ac.ir
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.
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