Thermodynamics of the hydrolysis of 4-alkyl-caprolactones

2017-08-29T20:06:28Z (GMT) by Antoine Buchard
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.5114035

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 hydrolysis with H2O of 4-alkyl-caprolactones, so as to evaluate the effect of the alkyl substituents (R=H, Me, Et,iPr and tBu).

Protocols:
rwB97XD (or B3LYP-D3 or M06-2X)/6-311+G(2d,p)/cpcm=1,4-dioxane/T=398.15K

Content:

- 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.