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.