Fig. 3: Mechanistic investigations.
From: Room-temperature defluorination of PTFE and PFAS via sodium dispersion
A Proposed reaction mechanism. B DFT calculations of the reaction mechanism using perfluorohexane (F-hexane) for computational simplicity to reduce computational cost. Gibbs energies and ooptimized structures at ωB97XD/Def2-TZVPP -SMD(THF) level of theory are displayed. C Gibbs activation barriers and ooptimized structures of transition states for fluoride elimination ωB97XD/Def2-TZVPP-SMD(THF) level of theory. Model compounds C5F11CO2H for PFNA and C4F9SO3H for PFBS were used for simplicity.
