497084-15-8Relevant articles and documents
A short and expeditious regiospecific synthesis of novel pyrazoles
Chowdhury, S. K. Dutta,Sarkar, Mili,Mahalanabis, Kumar K.
, p. 746 - 748 (2007/10/03)
α-Cyano-β-enaminones, obtained by regioselective acylation of β-aminocrotononitrile, are smoothly and regiospecifically converted into substituted pyrazoles in good to excellent yields.
Vibrational assignment and structure of 4-amino-3-cyano-3-penten-2-one
Raissi, Haydar,Tayyari, Sayyed Faramarz,Tayyari, Fariba
, p. 195 - 208 (2007/10/03)
Fourier transform infrared and Fourier transform Raman spectra of 4-amino-3-cyano-3-penten-2-one and its deuterated analogue have been obtained. Density functional theory (DFT) B3LYP and G96LYP calculations have been carried out with the purpose of understanding the vibrational spectra of this compound and its deuterated analogue. Vibrational wavenumbers calculated by B3LYP/6-31G* (with a p shell added on the amine protons) force field are closed with the experimental results. The percentage of deviation of the bond lengths and bond angles gives a good picture of the normal modes, and serves as a basis for the assignment of the wavenumbers. The calculated geometrical parameters show a strong intramolecular hydrogen bond with a N···O distance of 2.605-2.622 A?. This bond length is about 0.04-0.06 A? shorter than that in its parent, 4-amino-3- penten-2-one (with no cyano substitution in the α-position). Experimental evidences also indicate presence of an intermolecular hydrogen bond in the solid state, completely, and in solution, partially.
