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.