The chemistry of aliphatic unconjugated nitramines. III. Thermal, electrophilic, and nucleophilic reactions

Abstract

The VESCF(BJ)-MO electronic bond energies, charge distributions, bond orders, free valencies, and frontier orbital charges, when used as reactivity indices, provide a surprisingly good account of the thermal decomposition and of the electrophilic and nucleophilic substitution reactions of nitramide and primary and secondary aliphatic nitramines. A good account of the chemistry of RDX and HMX is also given by the calculated parameters for s- and as-N,N-dimethylnitramines.