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Author(s):   Denis, P.A.; Ventura, O.N.; Le, H.T.; Nguyen, M.T.
Title:   Density functional study of the decomposition pathways of nitroethane and 2-nitropropane
Journal:   Phys. Chem. Chem. Phys.
Volume:   5
Page(s):   1730 - 1738
Year:   2003
Reference type:   Journal article
Squib:   2003DEN/VEN1730-1738

Reaction:   C2H5NO2 → cis-HONO + C2H4
Reaction order:   1
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   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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