Thermodynamics of the hydrolysis of 4-alkyl-caprolactones

2017-08-29T20:06:28Z (GMT) by Antoine Buchard
Data to support article:<br><br>Continuous production of bio-renewable lactone monomers through Sn-β catalysed Baeyer-Villiger oxidation with H<sub>2</sub>O<sub>2</sub> <br><br>ChemSusChem 2017, DOI: 10.1002/cssc.201701298<br><br>DOI: 10.6084/m9.figshare.5114035<br><br>Authors:<br>Keiko Yakabi,<sup>[a]</sup> Kirstie Milne,<sup>[a] </sup>Thibault Mathieux,<sup>[a] </sup>Eva M. López-Vidal,<sup>[b]</sup> <sup></sup>Antoine Buchard<sup> [b] </sup>and Ceri Hammond*<sup>[a]</sup> <p><br><sup>a</sup> Cardiff Catalysis Institute, Cardiff University, <br>Main Building, Park Place, Cardiff, CF10 3AT, UK</p><p><sup>b</sup> Department of Chemistry, University of Bath, Bath BA2 7AY</p>DFT study:<p>- DFT optimised geometries and computed free enthalpies were used to calculate the thermodynamics of the hydrolysis with H<sub>2</sub>O of 4-alkyl-caprolactones, so as to evaluate the effect of the alkyl substituents (R=H, Me, Et,iPr and tBu)<b><sub>.</sub></b> <br></p><p>Protocols: <br>rwB97XD (or B3LYP-D3 or M06-2X)/6-311+G(2d,p)/cpcm=1,4-dioxane/T=398.15K</p>Content:<p>- Gaussian09 rev D.01 output files in zip files (per functional used)</p>- Hydrolysis_4-R-CyO_thermo.pdf, illustrating the calculations made and summarising the enthalpies computed.