Thermodynamics of the hydrolysis of 4-alkyl-caprolactones

Data to support article:<br><br>Continuous production of bio-renewable lactone monomers through Sn-β catalysed Baeyer-Villiger oxidation with H₂O₂ <br><br>ChemSusChem 2017, DOI: 10.1002/cssc.201701298<br><br>DOI: 10.6084/m9.figshare.5114035<br><br>Authors:<br>Keiko Yakabi,^[a] Kirstie Milne,^[a]Thibault Mathieux,^[a]Eva M. López-Vidal,^[b] Antoine Buchard^[b]and Ceri Hammond*^[a] <br>^a Cardiff Catalysis Institute, Cardiff University, <br>Main Building, Park Place, Cardiff, CF10 3AT, UK^b Department of Chemistry, University of Bath, Bath BA2 7AYDFT study:- DFT optimised geometries and computed free enthalpies were used to calculate the thermodynamics of the hydrolysis with H₂O of 4-alkyl-caprolactones, so as to evaluate the effect of the alkyl substituents (R=H, Me, Et,iPr and tBu)<b>_.</b> <br>Protocols: <br>rwB97XD (or B3LYP-D3 or M06-2X)/6-311+G(2d,p)/cpcm=1,4-dioxane/T=398.15KContent:- Gaussian09 rev D.01 output files in zip files (per functional used)- Hydrolysis_4-R-CyO_thermo.pdf, illustrating the calculations made and summarising the enthalpies computed.