Interaction of EDNA With Proton-A DFT Treatment


Lemi Türker

A composite of EDNA, with proton in vacuum have been considered within the constraints of density functional theory at the levels of B3LYP/6-31++G(d,p) (restricted and unrestricted) and ωB97X-D/6-311+G(d,p). The results of structure optimization indicated that unexpectedly hydrogen molecule production occurs by the interaction of proton and a methylenic hydrogen of EDNA resulting a carbocation formation on the explosive molecule. The remnant of the nitramine molecule is stabilized partly by the nearby nitro oxygen atoms through space. The calculated IR and UV- VIS spectra of the species were obtained and discussed.


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