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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)
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.