Hexafluorophosphate-Triggered Hydrogen Isotope Exchange (HIE) in Fluorinated Environments: A Platform for the Deuteration of Aromatic Compounds via Strong Bond Activation

The data set contains DFT with the program package ORCA to calculate the free enthalpy of the reaction for the hydrolysis of PF6-activated with hexafluoroisopropanol (HFIP) and reaction barriers with the help of nudged elastic band (NEB) calculation. The data in Simulated_IR contains DFT optimization and frequency calculations performed using Gaussian16 package.