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<br><br><i>Authors: Thomas M. McGuire, Jessica Bowles, Edward Deane, Elliot H. E. Farrar, Matthew N. Grayson and </i><i>Antoine Buchard*</i><br>Department of Chemistry, University of Bath, Bath BA2 7AY, United Kingdom<br>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.<br>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<br>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)