DFT study of the reaction between TBD, benzylalcohol initiator, and one molecule of alpha/beta-methoxy-2-deoxy-D-ribose cyclic carbonate, or of trimethylene carbonate (ring-opening polymerisation initiation step)

Data to support article: Polymers from sugars and CO2: ring-opening polymerisation and copolymerisation of cyclic carbonates derived from 2-deoxy-ᴅ-ribose DOI: 10.6084/m9.figshare.4644574 Authors: Georgina L. Gregory,a Gabriele Kociok-Köhna and Antoine Bucharda,*a Department of Chemistry, University of Bath, Bath BA2 7AY - DFT optimised geometries and computed free enthalpies of local minima (intermediates) and local maxima (transition states) were used to investigate the mechanism of the reaction between TBD, benzyl alcohol and 1 molecule of alpha or beta-methoxy-2-deoxy-D-ribose cyclic carbonate cyclic carbonate to account for the initiation step of ring-opening polymerisation. Protocols: rwB97XD/6-311++G(d,p)/6-31+G(d)cpcm=dichloromethane/T=298.15K Content: - Gaussian09 rev D.01 output files - ROP_initiation.pdf, illustrating the calculations made and summarising the free enthalpies computed.

用于支撑论文《糖类与二氧化碳衍生聚合物：源自2-脱氧-D-核糖的环状碳酸酯的开环聚合与共聚》的数据集，DOI: 10.6084/m9.figshare.4644574，作者：Georgina L. Gregory,a、Gabriele Kociok-Köhna与Antoine Bucharda*,a，英国巴斯大学化学系，巴斯 BA2 7AY。本数据集采用密度泛函理论（DFT）优化的几何构型，以及局域极小值（中间体）、局域极大值（过渡态）的计算自由能，用于探究1,5,7-三叠氮双环[4.4.0]癸-5-烯（TBD）、苯甲醇与1分子α-或β-甲氧基-2-脱氧-D-核糖环状碳酸酯之间的反应机理，以阐明开环聚合的引发步骤。计算方案：rwB97XD泛函/6-311++G(d,p)与6-31+G(d)基组/极化连续介质模型（CPCM）以二氯甲烷为溶剂/温度设定为298.15K。数据集包含以下内容：- Gaussian09 rev D.01 计算输出文件；- ROP_initiation.pdf，用于阐释本次计算工作并汇总所得到的自由能计算结果。