Initial reactions of methyl-nitramine confined inside armchair (5,5) single-walled carbon nanotube.

The dissociation and isomerization reactions of methyl-nitramine(MNA) confined inside armchair CNT(5,5) single-walled carbon nanotube were investigated by using the ONIOM (B3LYP/6-311++G:UFF) method. The results showed that some geometries of the confined MNA were modified by the CNT(5,5) in comparison with the structure of the isolated MNA. By analyzing the relevant structures and energies involved in the dissociation and isomerization reactions, we found that the transition state structures of the isomerization reactions to form CH(3)NHONO (R1) and CH(3)NNOOH (R2) were modified by the confinement of CNT(5,5).