DFT study of the thermodynamics of the reaction between dimethyl carbonate and thymidine and xylose-derived cyclic carbonates

Data to support article:

CO2-driven stereochemical inversion of sugars to create thymidine-based polycarbonates by ring-opening polymerisation

DOI: 10.6084/m9.figshare.4309469

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 study:
- DFT optimised geometries and computed enthalpies  were used to calculate the
thermodynamics of the isodesmic reactions
between dimethyl carbonate and N-methylthymidine cyclic carbonates trans-1 or cis-1,  or N-benzoylthymidine cyclic carbonate cis-1-Bz, or ᴅ-xylose-based cyclic carbonate IPXTC  (from Shen et al., Macromolecules 1999, 32, 2799 - 280), so as to evaluate the ring-strains of the 4 monomers.

Protocol:
rwB97XD/6-311+G(2d,p)/cpcm=dichloromethane/T=298.15K
 Content:

- Gaussian09 rev D.01 output files
- Ring_Strain_Evaluation.pdf, illustrating the calculations made and summarising the enthalpies computed.