DFT study of the reaction between tetrachloro-phthalimido-N-oxyl (Cl4PINO) radical and various alcohols

Data to support article: Electrochemically Driven C-H Hydrogen Abstraction Processes with the Tetrachloro-Phthalimido-N-Oxyl (Cl4PINO) Catalyst DOI: 10.6084/m9.figshare.5131723 Journal: Electroanalysis Authors: Mark A. Buckingham 1, William Cunningham 1, Steven D. Bull 1, Antoine Buchard 1, Andrea Folli 2, Damien Murphy 2, Frank Marken 1* 1 Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY, UK 2 School of Chemistry, Cardiff University, Cardiff CF10 3AT, UKDFT study: - The DFT optimised geometries and computed free enthalpies of various alcohols and alcohol radicals were used to calculate the thermodynamics of the hydrogen abstraction reaction of various primary alcohols in presence of tetrachloro-phthalimido-N-oxyl (Cl4PINO) radical catalyst. - A transition state for the hydrogen abstraction was also calculated and used to calculate the related activation barrier for each alcohol Protocol: rB3LYP/6-311+G(d,p)/cpcm=acetonitrile/T=298.15K Content: - Gaussian09 rev D.01 output files- Computational_full_details_and_results.pdf