DFT study of the oxidation of primary alcohols by TEMPO+ cation in presence of NaCO3- buffer: concerted hydride transfer pathway

Data to support article: Hydrodynamic Rocking Disc Electrode Study of EC’-Type TEMPO-Mediated Primary Alcohol Oxidations DOI: 10.6084/m9.figshare.3079963 Journal: Electroanalysis Authors: Sunyhik D. Ahn a, Adrian C. Fisher b, Antoine Buchard a, Steven D. Bull a, Alan M. Bond c, and Frank Marken*a a Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY, UK b Department of Chemical Engineering, University of Cambridge, New Museums Site, Pembroke Street, Cambridge, CB2 3RA, UK c Monash University, School of Chemistry, Clayton, Vic 3800, Australia 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. - A concerted hydride transfer step was also calculated and used to calculate the related activation barrier for each alcohol Protocol: rB3LYP/6-311+G(d,p)/cpcm=water/T=298.15K Content: - Gaussian09 rev A.02 output files