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
Abstract:

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 CC 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.

Request full text

References (0)

Cited By (0)

No reference data.
No citation data.
Advertisement
Join Copernicus Academic and get access to over 12 million papers authored by 7+ million academics.
Join for free!