DFT study of the thermodynamics of the reaction between dimethyl carbonate and thymidine and xylose-derived cyclic carbonates

Data to support article:<br><br>CO₂-driven stereochemical inversion of sugars to create thymidine-based polycarbonates by ring-opening polymerisation<br><br>DOI: 10.6084/m9.figshare.4309469<br><br><br>Authors:<br><br> Georgina L. Gregory,^a Elizabeth M. Hierons,^a Gabriele Kociok-Köhn,^a Ram Sharma^b and Antoine Buchard^a,* ^a Department of Chemistry, University of Bath, Bath BA2 7AY ^b Department of Chemical Engineering, University of Bath, Bath BA2 7AY <br>DFT study: - DFT optimised geometries and computed enthalpies were used to calculate the thermodynamics of the isodesmic reactions between dimethyl carbonate and N-methylthymidine cyclic carbonates trans-<b>1</b> or cis-<b>1</b>, or N-benzoylthymidine cyclic carbonate cis-<b>1-</b>Bz, or ᴅ-xylose-based cyclic carbonate IPXTC <b></b>(from Shen et al., Macromolecules 1999, 32, 2799 - 280), so as to evaluate the ring-strains of the 4 monomers.<b>_<br></b> Protocol: <br>rwB97XD/6-311+G(2d,p)/cpcm=dichloromethane/T=298.15K Content: - Gaussian09 rev D.01 output files- Ring_Strain_Evaluation.pdf, illustrating the calculations made and summarising the enthalpies computed.

支持本学术论文的配套数据集：

二氧化碳诱导糖类立体化学构型翻转以通过开环聚合制备胸苷基聚碳酸酯

DOI：10.6084/m9.figshare.4309469

作者：

Georgina L. Gregory^[a]、Elizabeth M. Hierons^[a]、Gabriele Kociok-Köhn^[a]、Ram Sharma^[b] 与 Antoine Buchard^[a],*
^[a] 英国巴斯大学化学系，巴斯 BA2 7AY
^[b] 英国巴斯大学化学工程系，巴斯 BA2 7AY

密度泛函理论（DFT）研究：
- 借助DFT优化的几何构型与计算得到的焓值，计算碳酸二甲酯与反式<b>1</b>或顺式<b>1</b>的N-甲基胸苷环状碳酸酯、顺式<b>1-</b>Bz的N-苯甲酰基胸苷环状碳酸酯，或ᴅ-木糖基环状碳酸酯IPXTC（源自Shen等发表于《Macromolecules》1999年第32卷第2799-280页的研究）之间的等键反应热力学性质，以此评估4种单体的环张力。

计算方案：
rwB97XD/6-311+G(2d,p)/cpcm=二氯甲烷/T=298.15K

数据集内容：
- Gaussian09 rev D.01 计算输出文件
- Ring_Strain_Evaluation.pdf，该文档对本次计算进行了说明，并汇总了计算得到的焓值。