TY - DATA T1 - Thermodynamics of the hydrolysis of 4-alkyl-caprolactones PY - 2017/08/29 AU - Antoine Buchard UR - https://figshare.com/articles/dataset/Thermodynamics_of_the_hydrolysis_of_4-alkyl-caprolactones/5114035 DO - 10.6084/m9.figshare.5114035.v1 L4 - https://ndownloader.figshare.com/files/8682727 L4 - https://ndownloader.figshare.com/files/8682832 L4 - https://ndownloader.figshare.com/files/8682826 L4 - https://ndownloader.figshare.com/files/8682829 KW - DFT KW - Thermodynamics KW - Caprolactone KW - Hydrolysis KW - Catalysis and Mechanisms of Reactions KW - Computational Chemistry KW - Chemical Thermodynamics and Energetics N2 - 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.201701298DOI: 10.6084/m9.figshare.5114035Authors: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, UKb 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). Protocols: 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. ER -