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.