DFT study of the oxidation of primary alcohols by TEMPO+ cation in presence of NaCO3- buffer: deprotonation/cyclic intermediate pathway


Buchard, A., 2016. DFT study of the oxidation of primary alcohols by TEMPO+ cation in presence of NaCO3- buffer: deprotonation/cyclic intermediate pathway. figshare. https://doi.org/10.6084/m9.figshare.3079966.


Dataset abstract

DFT calculations supporting the article: Hydrodynamic Rocking Disc Electrode Study of the TEMPO-Mediated Catalytic Oxidation of Primary Alcohols Electroanalysis, 2016, DOI: 10.1002/elan.201600141 by Sunyhik D. Ahn, Adrian C. Fisher, Antoine Buchard, Steven D. Bull, Alan M. Bond and Frank Marken

Title: DFT study of the oxidation of primary alcohols by TEMPO+ cation in presence of NaCO3- buffer: deprotonation/cyclic intermediate pathway
Keywords: DFT, TEMPO, Oxidation, Alcohol, Electrocatalysis, Electrochemistry
Departments: Faculty of Science > Chemistry
DOI: https://doi.org/10.6084/m9.figshare.3079966
URI: http://researchdata.bath.ac.uk/id/eprint/199
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