DFT study:

- The DFT optimised geometries and computed free enthalpies of various primary alcohols and aldehydes was used to calculate the thermodynamics of the oxidation reaction of various primary alcohols in presence of TEMPO+ cation and NaCO3- anion.

- A concerted hydride transfer step was also calculated and used to calculate the related activation barrier for each alcohol

Protocol: rB3LYP/6-311+G(d,p)/cpcm=water/T=298.15K

Content:

- Gaussian09 rev A.02 output files