Conclusions
Quantum chemical analysis has been carried out on a set of cationic oximes which are analogous to the drug, Pralidoxime, known as a detoxification agent in organophosphate poisoning. The geometrical, electronic, energy parameters associated with these species indicate that the NHC→C interaction can be considered to carry a dative bond rather than a single bond. This observation is significant considering the fact that many species containing NHC functional moiety are being generated, a few of them are therapeutically important. Because of this interaction, the NHC unit can easily dissociate away from the rest of the molecule. Quantum chemical calculations have been performed on NNHOs also. The results clearly indicate the possible dative bond between the NHC unit and the fulminic acid. The BDE values in the neutral species are significantly less than that of corresponding cationic oximes, explaining the options of nitroso NHOs in the chemistry of NHOs.