Synthesis, Characterization, X-Ray Structure, and Conformation DFT Calculation of a Carbohydrazide Derivative

The synthesis and characterization of a new Carbonic dihydrazide, bis[2-(hydroxyimino)-1-methylpropylidene] is described. The compound was characterized by NMR (1H, 13C), high-resolution mass spectrometry and X-ray diffraction. We observed the ligand with anti-trans conformation in solid state and symmetric (C2) conformer in solution. The relative energies of the conformers were calculated, using the density functional theory (DFT) to determine their relative stability. Both the single-crystal and calculated structures indicate that the asymmetric conformer is the most stable conformer in the absence of solvent.