DFT study of the thermodynamics of the reaction between dimethyl carbonate and alpha/beta-methoxy-2-deoxy-D-ribose or trimethylene cyclic carbonates

Data to support article:<br><br>Polymers from sugars and CO2: ring-opening polymerisation and copolymerisation of cyclic carbonates derived from 2-deoxy-ᴅ-ribose<br><br>DOI: 10.6084/m9.figshare.4644577<br><br><br>Authors:<br><br>Georgina L. Gregory,^a Gabriele Kociok-Köhn,^a and Antoine Buchard^a,*^a Department of Chemistry, University of Bath, Bath BA2 7AY<br>DFT study:- DFT optimised geometries and computed enthalpies were used to calculate the thermodynamics of the isodesmic reactions between dimethyl carbonate and alpha/beta-methoxy-2-deoxy-D-ribose cyclic carbonates or trimethylene carbonate (TMC), so as to evaluate the ring-strains of the 2 monomers.<b>_<br></b> Protocol: <br>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.