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)

支撑论文《基于D-和L-木糖的合成糖类聚合物结晶度与立体复合化调控》的数据集

作者：Thomas M. McGuire、Jessica Bowles、Edward Deane、Elliot H. E. Farrar、Matthew N. Grayson 以及 Antoine Buchard*
英国巴斯大学化学系，巴斯 BA2 7AY

研究内容：
- D-1与KOtBu的密度泛函理论（DFT）优化几何结构
- KOtBu引发D-1开环反应的中间体的DFT优化几何结构
- KOtBu引发D-1在e、c及a位开环、以及在e和c位的链增长过程的DFT计算过渡态结构
- 与所有极小值及过渡态结构相关的构象异构体的DFT优化几何结构

计算方案：
- 泛函：wb97XD
- 基组/赝势：K和O原子采用6–311++G(2d,p)基组，C和H原子采用6–31G(d,p)基组
- 溶剂化模型：SMD（以四氢呋喃为溶剂）
- 计算温度：423.15 K

数据集内容：
- Gaussian16 rev A.03 输出文件
- Goodvibes 输出文件
- Reaction profiles.pdf（包含与所述结构相关的自由能能垒示意图）
- 构象搜索Excel电子表格（包含与所述结构相关的自由焓数据）