DFT study of the reaction between TBD, benzylalcohol initiator, and one molecule of alpha/beta-methoxy-2-deoxy-D-ribose cyclic carbonate, or of trimethylene carbonate (ring-opening polymerisation initiation step)

Data to support article:<br><br>Polymers from sugars and CO2: ring-opening polymerisation and copolymerisation of cyclic carbonates derived from 2-deoxy-ᴅ-ribose<br><br>DOI: 10.6084/m9.figshare.4644574<br><br><br>Authors:<br><br>Georgina L. Gregory,^a Gabriele Kociok-Köhn^a and Antoine Buchard^a,*^a Department of Chemistry, 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, benzyl alcohol and 1 molecule of alpha or beta-methoxy-2-deoxy-D-ribose cyclic carbonate 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.