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. Bath: University of Bath Research Data Archive. Available from: https://doi.org/10.6084/m9.figshare.1513781.

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Creators

Contributors

Frank Marken
Project Leader
University of Bath

Sunyhik Ahn
Project Member
University of Bath

University of Bath
Rights Holder

Coverage

Temporal coverage:

From 1 April 2015 to 31 July 2015

Documentation

Methodology link:

Ahn, S. D., Kolodziej, A., Malpass-evans, R., Carta, M., Mckeown, N. B., Bull, S., Buchard, A., and Marken, F., 2016. Polymer of Intrinsic Microporosity Induces Host-Guest Substrate Selectivity in Heterogeneous 4-Benzoyloxy-TEMPO-Catalysed Alcohol Oxidations. Electrocatalysis, 7(1), 70-78. Available from: https://researchportal.bath.ac.uk/en/publications/polymer-of-intrinsic-microporosity-induces-host-guest-substrate-s.

Funders

Publication details

Publication date: 13 July 2015
by: University of Bath

Version: 1

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), 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

Departments:

Faculty of Science
Chemistry