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


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


- Gaussian09 rev A.02 output files

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

Catalysis and surfaces
Chemical reaction dynamics and mechanisms

Cite this dataset as:
Buchard, A., 2015. DFT study of the hydrogen transfer step in the 4-benzoyloxy-TEMPO catalysed oxidation of alcohols. figshare. Available from: https://doi.org/10.6084/m9.figshare.1513781.


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Frank Marken
Project Leader

Sunyhik Ahn
Project Member

University of Bath
Rights Holder


Temporal coverage:

From 1 April 2015 to 31 July 2015


Publication details

Publication date: 13 July 2015
by: figshare

Version: 1

Official landing page URL: https://doi.org/10.6084/m9.figshare.1513781

DOI: https://doi.org/10.6084/m9.figshare.1513781

URL for this record: https://researchdata.bath.ac.uk/id/eprint/117

Related papers and books

Ahn, S. D., Kolodziej, A., Malpass-Evans, R., Carta, M., McKeown, N. B., Bull, S. D., Buchard, A. and Marken, F., 2015. Polymer of Intrinsic Microporosity Induces Host-Guest Substrate Selectivity in Heterogeneous 4-Benzoyloxy-TEMPO-Catalysed Alcohol Oxidations. Electrocatalysis, 7(1), pp.70-78. Available from: https://doi.org/10.1007/s12678-015-0284-8.


Contact information

Please contact the Research Data Service in the first instance for all matters concerning this item.

Contact person: Antoine Buchard


Faculty of Science