DFT study of the thermodynamics of the Baeyer-Villiger oxidation with H2O2 of 4-alkyl-cyclohexanone

Data to support article:

Continuous production of bio-renewable lactone monomers through Sn-β catalysed Baeyer-Villiger oxidation with H₂O₂

ChemSusChem 2017, DOI: 10.1002/cssc.201701298

DOI: 10.6084/m9.figshare.5113126

Authors:
Keiko Yakabi,^[a] Kirstie Milne,^[a] Thibault Mathieux,^[a] Eva M. López-Vidal,^[b] Antoine Buchard ^[b] and Ceri Hammond*^[a]

^a Cardiff Catalysis Institute, Cardiff University,
Main Building, Park Place, Cardiff, CF10 3AT, UK

^b Department of Chemistry, University of Bath, Bath BA2 7AY

DFT study:

- DFT optimised geometries and computed free enthalpies were used to calculate the thermodynamics of the Baeyer-Villiger oxidation with H₂O₂ of 4-alkyl-cyclohexanones, so as to evaluate the effect of the alkyl substituents (R=H, Me, Et,iPr and tBu)_.

Protocol:
rwB97XD/6-311+G(2d,p)/cpcm=1,4-dioxane/T=398.15K

Content:

- Gaussian09 rev D.01 output files

- BVO_4-R-CyO_thermo.pdf, illustrating the calculations made and summarising the enthalpies computed.