DFT modelling of the isodesmic ring opening of glucal-derived (thio)carbonate monomers
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Data to support article: Variations around the presence and position of sulfur in sugar-derived cyclic monomers: influence on polymerisation thermodynamics, polymer sequence and thermal properties Polymer Chemistry, 2023,14, 623-632 DOI:10.1039/D2PY01366E Authors: Craig Hardy,a Gabriele Kociok-Köhnb and Antoine Bucharda* 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. *Email: a.buchard@bath.ac.uk Description: 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. Protocols: Gaussian16 (rev C.01) software Functional: rwB97XD Solvent model: cpcm=(dichloromethane) Basis sets: 6-31+g(d,p) Free enthalpies were Free energies were calculated within the harmonic approximation for vibrational frequencies. Content: - Gaussian16 rev C.01 output files - DFT ROP.pdf, illustrating the calculations made and summarising the free enthalpies computed
