The mechanisms of gas-phase monomolecular decomposition of cis- and trans-nitropropenes, 2-nitro-1-propene, and 2-methyl-1-nitro-1-propene were examined by DFT B3LYP/6-31G(d) calculations using GAUSSIAN’98 program package. The most probable pathway of thermal decomposition of these compounds involves formation in the primary step of four-membered cyclic intermediates, substituted oxazetes. For cis-nitropropene and 2-methyl-1-nitro-1-propene, the mechanism whose primary step is 1,5-sigmatropic hydrogen shift from the CH3 group to the NO2 group is principally possible.
Russian Journal of Applied Chemistry – Springer Journals
Published: Nov 19, 2009
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