DFT study of the ring-closing reaction by nucleophilic attack of the free hydroxyl group at the tosylated carbonate of 3-N-methyl thymidine, mannose and glucose derivatives

Name: DFT study of the ring-closing reaction by nucleophilic attack of the free hydroxyl group at the tosylated carbonate of 3-N-methyl thymidine, mannose and glucose derivatives
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Published: 2020-09-03 10:37:56
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Data to support article: CO2-driven stereochemical inversion of sugars to create thymidine-based polycarbonates by ring-opening polymerisation DOI: 10.6084/m9.figshare.4309559 Authors: Georgina L. Gregory,a Elizabeth M. Hierons,a Gabriele Kociok-Köhn,a Ram Sharmab and Antoine Bucharda,* a Department of Chemistry, University of Bath, Bath BA2 7AY b Department of Chemical Engineering, University of Bath, Bath BA2 7AY DFT study: - DFT optimised geometries and computed free enthalpies of local minima (intermediates) and local maxima (transition states) were used to investigate the mechanism of ring-closing by nucleophilic attack of the free hydroxyl group at the tosylated carbonate of derivatives from N-methylthymidine, D-mannose (from Gregory et al., Macromolecules 2016, 49, 7165) and D-glucose (from Mikami et al., J. Am. Chem. Soc. 2013, 135, 6826), so as to evaluate the formation of cyclic carbonate monomer trans-1. Protocol: rwB97XD/6-31+G(d)/cpcm=acetonitrile/T=298.15K Content: - Gaussian09 rev D.01 output files- Ring_Closing_NucAddElim.pdf, illustrating the calculations made and summarising the enthalpies computed.

支撑本文的数据集： 二氧化碳驱动糖类立体构型反转以通过开环聚合制备胸苷基聚碳酸酯 DOI: 10.6084/m9.figshare.4309559 作者： Georgina L. Gregorya、Elizabeth M. Hieronsa、Gabriele Kociok-Köhna、Ram Sharmab 与 Antoine Bucharda,* 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（Density Functional Theory, DFT）研究： 采用DFT优化的几何构型与局域极小值（中间体）、局域极大值（过渡态）的计算自由焓，探究了N-甲基胸苷、D-甘露糖（引自Gregory等，《Macromolecules》2016, 49, 7165）与D-葡萄糖（引自Mikami等，《美国化学会志》2013, 135, 6826）衍生物的甲苯磺酰化碳酸酯位点上游离羟基的亲核进攻关环机理，以评估环状碳酸酯单体trans-1的生成过程。 计算方案： rwB97XD泛函/6-31+G(d)基组/极化连续介质模型（CPCM）/乙腈溶剂/温度298.15K 数据集内容： - Gaussian09 rev D.01 计算输出文件 - Ring_Closing_NucAddElim.pdf，该文件阐释了本次计算工作并汇总了所计算的焓值。

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创建时间：

2016-12-12