Control of Crystallinity and Stereocomplexation of Synthetic Carbohydrate Polymers from D- and L-Xylose

Data to support article:
Control of Crystallinity and Stereocomplexation of Synthetic Carbohydrate Polymers from D- and L-Xylose

Authors: Thomas M. McGuire, Jessica Bowles, Edward Deane, Elliot H. E. Farrar, Matthew N. Grayson and Antoine Buchard*

Department of Chemistry, University of Bath, Bath BA2 7AY, United Kingdom

Study:
-DFT-optimised geometries of D-1 and KOtBu
- DFT-optimised geometries of intermediates for the KOtBu initiated opening of D-1
-DFT-computed transition states for the KOtBu initiated opening of D-1 at the e,c and a positions and propagation at e and c positions.
-DFT-optimised geometries of conformers associated with all minima and transition state structures.

Protocol:
-Functional: wb97XD
-Basis sets/pseudo potential: 6–311++G(2d,p) for K and O atoms. 6–31G(d,p) for C and H atoms.
-Solvent model: SMD THF
-Temperature: 423.15 K

Content:
- Gaussian16 rev A.03 output files
-Goodvibes output files
- Reaction profiles.pdf (contains schemes with free energy values relating to described structures)
-Conformational search excel spreadsheet (contains free enthalpies relating to described structures)