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Chemical Sciences Division
Applied Chemicals and Materials Division
Denis, P.A.; Ventura, O.N.; Le, H.T.; Nguyen, M.T.
Density functional study of the decomposition pathways of nitroethane and 2-nitropropane
Phys. Chem. Chem. Phys.
1730 - 1738
C2H5NO2 → trans-HONO + C2H4
no rate data available
Some properties of the decomposition pathways of nitroethane (1) and 2-nitropropane (2) were studied computationally at the B3LYP/6-311+G(3df,2p) level. It was found that the concerted molecular elimination pathway is the most favorable decomposition channel. Other eventually important mechanistic routes were also investigated. Concerted molecular elimination of HONO in both nitroalkanes proceeds through relatively high barriers, 42.0 kcal mol-1 and 39.2 kcal mol-1 for 1 and 2, respectively. The enthalpies of formation of nitroethane and 2-nitropropane were also estimated. The accuracy of the density functional calculations is discussed at the light of the available experimental results.
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