Molecular mechanism of thermal decomposition of fluoronitroazoxy compounds: DFT computational study

Based on DFT computation data, a molecular mechanism of the thermal decomposition of fluoronitroazoxy compounds was studied. The processes were confirmed to proceed through five-membered cyclic Cope transition complexes, even though a different mechanism was previously suggested. Furthermore, it was proved that decomposition kinetics may be somewhat controlled by changing medium polarity and the character of the substituent in the fluoronitroazoxy compound.