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: CO2-driven stereochemical inversion of sugars to create thymidine-based polycarbonates by ring-opening polymerisation DOI: 10.6084/m9.figshare.4309430 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 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. Protocols: rwB97XD/6-311++G(d,p)/6-31+G(d)cpcm=dichloromethane/T=298.15K Content: - Gaussian09 rev D.01 output files - ROP_initiation.pdf, illustrating the calculations made and summarising the free enthalpies computed.