DFT modelling of the isodesmic ring opening of glucal-derived (thio)carbonate monomers

Data to support article: <br> <strong>Variations around the presence and position of sulfur in sugar-derived cyclic monomers: influence on polymerisation thermodynamics, polymer sequence and thermal properties</strong> <br> <em>Polymer Chemistry</em>, 2023,<strong>14</strong>, 623-632 DOI:10.1039/D2PY01366E <br> <br> <em>Authors: </em> Craig Hardy,a Gabriele Kociok-Köhnb and Antoine Bucharda* <br> a. Centre for Sustainable and Circular Technologies, Department of Chemistry, University of Bath, Bath BA2 7AY, UK. b. Materials and Chemical Characterisation Facility (MC2), University of Bath. <br> *Email: [e-mail] <br> Description:<br> DFT optimised geometries and computed free enthalpies of local minima (intermediates) were used to investigate the thermodynamics of ring-opening of a series of 6-membered cyclic carbonate and thiocarbonate (xanthate, thionocarbonate and monothionocarbonate) monomers made from carbohydrate derivative d-glucal. <br> Protocols: Gaussian16 (rev C.01) software Functional: rwB97XD<br> Solvent model: cpcm=(dichloromethane)<br> Basis sets: 6-31+g(d,p)<br> Free enthalpies were Free energies were calculated within the harmonic approximation for vibrational frequencies.<br> <br> Content:<br> - Gaussian16 rev C.01 output files<br> - DFT ROP.pdf, illustrating the calculations made and summarising the free enthalpies computed