Conformational and isomerizational studies of 3-N,N-dimethylhydrazino-2-acetyl propenenitrile using X-ray analysis, NMR and vibrational spectra, and ab initio calculations

In addition, the geometries and relative energies of the possible isomers and conformers of DMHAP were also evaluated on the same levels and compared with the X-ray data. The influence of environment polarity on this conformational equilibrium is discussed with respect to the SCRF solvent effect calculations using IEFPCM model.