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

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.

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

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Creators

Contributors

Frank Marken
Project Leader

Sunyhik Ahn
Project Member

University of Bath
Rights Holder

Coverage

Temporal coverage:

From 1 April 2015 to 31 July 2015

Funders

Publication details

Publication date: 13 July 2015
by: figshare

Version: 1

Original data publication 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 articles

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.

http://opus.bath.ac.uk/47860/

Contact information

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

Contact person: Antoine Buchard

Departments:

Faculty of Science
Chemistry