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

Data to support article: CO2-driven stereochemical inversion of sugars to create thymidine-based polycarbonates by ring-opening polymerisation DOI: 10.6084/m9.figshare.4309487 Authors: Georgina L. Gregory,a Elizabeth M. Hierons,a Gabriele Kociok-Köhn,a Ram Sharmab and Antoine Bucharda,* a Department of Chemistry, University of Bath, Bath BA2 7AY b Department of Chemical Engineering, University of Bath, Bath BA2 7AY 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-1 or cis-1, or N-benzoylthymidine cyclic carbonate cis-1-Bz, or ᴅ-xylose-based cyclic carbonate IPXTC (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. Protocol: 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.