Classical Dynamics Studies of Unimolecular Decomposition of Nitromethane
Final rept. Dec 1988-Jan 1990
ARMY BALLISTIC RESEARCH LAB ABERDEEN PROVING GROUND MD
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Classical trajectories are used to investigate the unimolecular decomposition of nitromethane on three model potential energy surfaces. The surfaces differ mainly in the barrier height for the isomerization of nitromethane to methyl nitrite 216.4, 55.1, and 47.6 kcalmol. In addition to the two primary reactions observed by Wodtke, Hintsa, and Lee 1986, a third reaction was observed CH3NO2 yields CH3ONO yields CH3 NO2. The dynamics results also show that there are two mechanisms for isomerization of nitromethane to methyl nitrite a a two-step process of dissociation of nitromethane of CH3 NO2 and subsequent recombination of these radicals to form methyl nitrite and b a one-step process of concerted C-N bond breaking and C-O bond formation. Product energy distributions indicate that the products formed from C-N bond scission in nitromethane and C-O bond scission in methyl nitrite are indistinguishable.
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