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.