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: Polymers from sugars and CO2: ring-opening polymerisation and copolymerisation of cyclic carbonates derived from 2-deoxy-ᴅ-ribose DOI: 10.6084/m9.figshare.4644574 Authors: Georgina L. Gregory,a Gabriele Kociok-Köhna and Antoine Bucharda,*a Department of Chemistry, 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, 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. 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.