DFT study of the hydrogen transfer step in the 4-benzoyloxy-TEMPO catalysed oxidation of alcohols

Data supporting the following publication:

Polymer of Intrinsic Microporosity Host-Guest Substrate Selectivity in Heterogeneous 4-Benzoyloxy-TEMPO Catalysed Alcohol Oxidations

DOI: 10.1007/s12678-015-0284-8

Journal: Electrocatalysis

Authors:

Sunyhik D. Ahn, Adam Kolodziej, Richard Malpass-Evans, Mariolino Carta, Neil B. McKeown, Stephen D. Bull, Antoine Buchard, and Frank Marken*

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 4-BenzoyloxyTEMPO+ cation and NaCO3- anion.

- The key hydride transfer step was also calculated and is reported for each alcohol studied.

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

Content:

- Gaussian09 rev A.02 output files

- pdf file containing computational details and tables summarising the thermodynamics and computed activation barriers of the reaction studied.