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

<p>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.</p>