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

• DFT study proves that the mechanism of decomposition of fluoronitroazoxy compounds is quite unlike that previously suggested.
• The nature of the substituent and medium polarity do not affect the mechanism of decomposition of fluoronitroazoxy compounds.
• Substituent and solvent effects determine the kinetics of decomposition of fluoronitroazoxy compounds to some extent.

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.

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