AIM and NBO analyses of N–N rotational barrier in monocyclic nitrosamine compounds

The rotational barrier in monocyclic aliphatic nitroseamines has been examined with the aid of topological theory of atoms in molecules and Weinhold’s natural bond orbital (NBO) analyses. In addition, due to the similarity of the structures of nitrosamines and amides, we have compared the origin of the rotational barrier in nitrosoamine NH2NO and formamide NH2CHO compounds. A good correlation between the structural parameters, NBO results, and the properties of charge density has been found.