DFT study of the reaction between TBD, 4-methyl benzylalcohol initiator, and one molecule of N-methylthymidine cyclic carbonate (ring-opening polymerisation initiation step)

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.4309430<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 optimised geometries and computed free enthalpies of local minima (intermediates) and local maxima (transition states) were used to investigate the mechanism of the reaction between TBD, 4-methylbenzyl alcohol and 1 molecule of N-methylthymidine cyclic carbonate to account for the initiation step of ring-opening polymerisation.<br> <br><br>Protocols:<br>rwB97XD/6-311++G(d,p)/6-31+G(d)cpcm=dichloromethane/T=298.15K<br><br><br>Content:<br><br>- Gaussian09 rev D.01 output files<br>- ROP_initiation.pdf, illustrating the calculations made and summarising the free enthalpies computed.