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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
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.