The composites of certain nitramine type explosives,TETRYL,RDX and EDNA,with proton in vacuum have been considered within the constraints of density functional theory at the level of B3LYP/6-31++G(d,p)(restricted and ...The composites of certain nitramine type explosives,TETRYL,RDX and EDNA,with proton in vacuum have been considered within the constraints of density functional theory at the level of B3LYP/6-31++G(d,p)(restricted and unrestricted).The results indicate that unexpectedly hydrogen molecule production occurs by the interaction of proton and a hydrogen of CH3(TETRYL)and CH2(RDX and EDNA)groups.As a result,a carbocation is generated on the explosive molecules.Thereafter,TETRYL which potentially has many protonation sites were investigated in more detail in vacuum and aqueous conditions.The data reveals that the composite system(TETRYL+proton)is less stable than TETRYL protonated on nitramine NH or oxygen of the nitro groups.展开更多
文摘The composites of certain nitramine type explosives,TETRYL,RDX and EDNA,with proton in vacuum have been considered within the constraints of density functional theory at the level of B3LYP/6-31++G(d,p)(restricted and unrestricted).The results indicate that unexpectedly hydrogen molecule production occurs by the interaction of proton and a hydrogen of CH3(TETRYL)and CH2(RDX and EDNA)groups.As a result,a carbocation is generated on the explosive molecules.Thereafter,TETRYL which potentially has many protonation sites were investigated in more detail in vacuum and aqueous conditions.The data reveals that the composite system(TETRYL+proton)is less stable than TETRYL protonated on nitramine NH or oxygen of the nitro groups.
