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.