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


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.


Original data publication URL: https://doi.org/10.6084/m9.figshare.1513781

Dataset abstract

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.

Title: DFT study of the hydrogen transfer step in the 4-benzoyloxy-TEMPO catalysed oxidation of alcohols
Subjects: Catalysis and surfaces > Catalysis and Applied Catalysis
Catalysis and surfaces > Electrochemical Science and Engineering
Chemical reaction dynamics and mechanisms > Physical Organic Chemistry
Departments: Faculty of Science > Chemistry
DOI: https://doi.org/10.6084/m9.figshare.1513781
URI: https://researchdata.bath.ac.uk/id/eprint/117
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