Infrared spectra and structure of the cyano and methoxycarbonyl derivatives of 3,3-bis(dimethylamino)acrylonitrile: an ab initio force field treatment
Review articleOpen access
1997/12/01 Full-length article DOI: 10.1016/S0022-2860(97)00194-4
Journal: Journal of Molecular Structure
AbstractThe structure of 2-cyano-3,3-bis(dimethylamino)acrylonitrile and 2-methoxycarbonyl-3,3-bis(dimethylamino)acrylonitrile has been studied on the basis of both infrared spectra and ab initio force field calculations. The 3012–376 cm−1 region bands have been assigned; a good agreement has been found between the theoretical and experimental spectroscopic characteristics. According to both infrared data and bond parameters, the CC bond in the molecules studied is strongly polarized. The ground-state charge transfer between the electropositive and electronegative fragments of the molecules is more than 0.5 e−, so the species studied have a dual character, both molecular and zwitterionic.
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