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:

Polymers from sugars and CO2: ring-opening polymerisation and copolymerisation of cyclic carbonates derived from 2-deoxy-ᴅ-ribose

DOI: 10.6084/m9.figshare.4644577


Authors:

Georgina L. Gregory,^a Gabriele Kociok-Köhn,^a and Antoine Buchard^a,*

^a Department of Chemistry, 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  alpha/beta-methoxy-2-deoxy-D-ribose cyclic carbonates or trimethylene carbonate (TMC), so as to evaluate the ring-strains of the 2 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.