DFT Data to support article: Chemical Recycling of Poly(Cyclohexene Carbonate) using a Dinuclear Mg(II) Catalyst

<br>DFT data to support article:Chemical Recycling of Poly(Cyclohexene Carbonate) using a Dinuclear Mg(II) Catalyst<br><br><i>Authors: Frances N. Singer, Arron Deacy, Thomas M. McGuire, Charlotte K. Williams and </i><i>Antoine Buchard*</i>Frances N. Singer and Antoine Buchard:<br>Department of Chemistry, University of Bath, Bath BA2 7AY, United Kingdom<br>Arron Deacy, Thomas M. McGuire and Charlotte K. WilliamsDepartment of Chemistry, University of Oxfod, Chemistry Research Laboratory, 12 Mansfield Rd., Oxford, OX1 3TA, United Kingdom<br>- Figure showing structures (I, II, III, IV, V, VI, TSII-III, TSI-IV, TSV-VI) for calculated cycle <br>-DFT-optimised geometries (I, II, III, IV, V, VI) and transition states (TSII-III, TSI-IV, TSV-VI) for computed catalytic cycle for formation of CHO and transcyclohexenecarbonate using a dinuclear MgMg catalyst <br><br>Protocol:-Functional: wb97XD-Basis sets/pseudo potential: 6–31+G(2d,p) <br>-Solvent model: CPCM Toluene-Temperature: 298.15 K<br>Content:- Gaussian 16 rev A.03 output files- Reaction profiles.pdf (contains schemes with free energy values relating to described structures)