DFT study: Optimised structures of local minima and transition states related to the hydrogen transfer step in the 4-benzoyloxy-TEMPO catalysed oxidation of various alcohol substrates
Protocol: rB3LYP/6-3111+g(d,p)/ SCRF=(cpcm,solvent= water)
Content: Gaussian09 rev A.02 output files
Related Article: (temporary title)
Substrate Selectivity in Heterogeneous 4-Benzoyloxy-TEMPO Catalysed Alcohol Oxidations in Composite Films of Carbon Microparticles with Polymer of Intrinsic Microporosity
Sunyhik D. Ahn, Richard Malpass-Evans, Mariolino Carta, Neil B. McKeown, Stephen D. Bull, Antoine Buchard and Frank Marken*
Date made available13 Jul 2015
PublisherUniversity of Bath
Temporal coverage1 Apr 2015 - 31 Jul 2015

Cite this