A desulfonylation process as easy route for synthesis of 1,4-dinitro-1,3-dienes: Mechanistic study

DFT calculations at different levels indicate a one-step nonpolar mechanism of the thermal decomposition of isomeric 2,5-dinitro-3,4-dimethyl-thiolene 1,1-dioxides. Formally, this process can be equivalent to retro [4+1]-cycloaddition reaction.