DFT study of the thermodynamics of the reactions between thymidine or xylose-derived cyclic carbonates and methanol or iso-propanol

Data to support article:<br><br>CO₂-driven stereochemical inversion of sugars to create thymidine-based polycarbonates by ring-opening polymerisation<br><br>DOI: 10.6084/m9.figshare.4309487<br><br><br>Authors:<br><br> Georgina L. Gregory,^a Elizabeth M. Hierons,^a Gabriele Kociok-Köhn,^a Ram Sharma^b and Antoine Buchard^a,* ^a Department of Chemistry, University of Bath, Bath BA2 7AY ^b Department of Chemical Engineering, University of Bath, Bath BA2 7AY <br>DFT study: - DFT optimised geometries and computed free enthalpies were used to calculate the thermodynamics of the ring-opening of N-methylthymidine cyclic carbonates trans-<b>1</b> or cis-<b>1</b>, or N-benzoylthymidine cyclic carbonate cis-<b>1-</b>Bz, or ᴅ-xylose-based cyclic carbonate IPXTC <b></b>(from Shen et al., Macromolecules 1999, 32, 2799 - 280), by methanol or iso-propanol, to evaluate the thermodynamics of ROP and the regioselectivity of the reactions. <b>_<br><br></b> Protocol: <br>rwB97XD/6-311+G(2d,p)/cpcm=dichloromethane/T=298.15K Content: - Gaussian09 rev D.01 output files- Thermodynamics_ROP.pdf, illustrating the calculations made and summarising the enthalpies computed.