Density Functional Investigation of Some Decomposition Routes of Methyl Nitrate.
NEW ORLEANS UNIV LA DEPT OF CHEMISTRY
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Two density functional methods, B3LYP6-31Gd and B3PW916-31Gd,p have been used to investigate some possible decomposition pathways for methyl nitrate. Two likely ones were found to be a loss of NO2, followed by eventual rearrangement to H2C-OH, and b formation of H2CO and HONO. The initial energy requirement for each process is about 40 kcalmole, and the second is exothermic, delta H -16 kcalmole of H3CO-NO2. The B3LYP procedure is found to underestimate the H3CO-NO2 and H3C-ONO2 dissociation energies by about 7 kcalmole.
- Organic Chemistry
- Inorganic Chemistry
- Physical Chemistry
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