Electronic Structure Analysis and Synthesis of Nitroso N-Heterocyclic Imines

N-Heterocyclic imines (NHIs) are versatile compounds with the general formula (NHC)=NR. NHIs with R=NO (known as nitroso N-heterocyclic imines, NNHIs) have special importance in ozone depletion protection as well as in drug discovery. The electronic structure of these compounds has not been thoroughly explored. A few experimental studies indicated that the (NHC)=N bond is weak; a few other studies indicated that the N−N bond is weak in these species. It is important to establish the chemical bond variations in NNHIs. Density functional theory (DFT) studies have been carried out on NNHIs to explore the chemical bonding details. A new derivative containing NNHI unit and caffeine moiety has been experimentally generated and the structure was studied using XRD.