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

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