DFT study of the thermodynamics of the reactions between alpha/beta-methoxy-2-deoxy-D-ribose or trimethylene cyclic carbonates and methanol or iso-propanol

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.4644586

Authors:

Georgina L. Gregory,a Gabriele Kociok-Köhn,a and Antoine Bucharda,*
a Department of Chemistry, University of Bath, Bath BA2 7AY

DFT study:- DFT optimised geometries and  computed free enthalpies  were used to calculate the thermodynamics of the ring-opening of alpha/beta-methoxy-2-deoxy-D-ribose cyclic carbonates or trimethylene carbonate (TMC), by methanol or iso-propanol, to evaluate the thermodynamics of ROP and the regioselectivity of the reactions. 

 Protocol: 
rwB97XD/6-311+G(2d,p)/cpcm=dichloromethane/T=298.15K
 Content:
- Gaussian09 rev D.01 output files
- Thermodynamics_ROP.pdf, illustrating the calculations made and summarising the enthalpies computed.