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

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

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

Keywords:
DFT, TEMPO, Oxidation, Alcohol, Electrocatalysis, Electrochemistry

Cite this dataset as:
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.

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Coverage

Temporal coverage:

From November 2015 to April 2016

Documentation

Data collection method:

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 TEMPO+ cation and NaCO3- anion. - The thermodynamics of formation of a cyclic intermediate formed by attack of an alkoxide on the nitrogen of the TEMPO+ cation was also calculated. - Transition states for the deprotonation step as well as the hydride transfer from the cyclic intermediate were also calculated and used to calculate the related activation barriers for each alcohols. Protocol: rB3LYP/6-311+G(d,p)/cpcm=water/T=298.15K Content: - Gaussian09 rev A.02 output files

Funders

Whorrod Research Fellowship

Publication details

Publication date: 23 April 2016
by: figshare

Version: 1

DOI: https://doi.org/10.6084/m9.figshare.3079966

URL for this record: https://researchdata.bath.ac.uk/id/eprint/199

Related articles

Ahn, S. D., Fisher, A. C., Buchard, A., Bull, S. D., Bond, A. M. and Marken, F., 2016. Hydrodynamic Rocking Disc Electrode Study of the TEMPO-mediated Catalytic Oxidation of Primary Alcohols. Electroanalysis, 28(9), pp.2093-2103. Available from: https://doi.org/10.1002/elan.201600141.

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