DFT study of the reaction between TBD, 4-methyl benzylalcohol, and two molecule of 1-O-methyl-2,3-O-isopropylidene-4,6-O-carbonate-α-ᴅ-mannopyranose (ring-opening polymerization propagation step via a secondary alcohol chain)
收藏DataCite Commons2020-09-04 更新2024-07-25 收录
下载链接：
https://figshare.com/articles/dataset/DFT_study_of_the_reaction_between_TBD_4-methyl_benzylalcohol_and_two_molecule_of_1-O-methyl-2_3-O-isopropylidene-4_6-O-carbonate-_-_-mannopyranose_ring-opening_polymerization_propagation_step_via_a_secondary_alcohol_chain_/3469805
下载链接
链接失效反馈官方服务：
资源简介：
Data to support article: Polymers from Sugars and CO<sub>2</sub>: Synthesis and Polymerization of a ᴅ-Mannose-Based Cyclic Carbonate DOI: 10.6084/m9.figshare.3469805 <br> Authors: Georgina L. Gregory, <sup>[a] [b]</sup> Liliana M. Jenisch,<sup>[a]</sup> Bethan Charles, <sup>[a] [b]</sup> Gabriele Kociok-Köhn<sup>[c] </sup>and Antoine Buchard<sup>[a] </sup>*<sup><br></sup> <sup>[a] Department of Chemistry, University of Bath, Bath BA2 7AY, UK<br>[b] EPSRC Centre for Doctoral Training in Sustainable Chemical Technologies, University of Bath, Bath BA2 7AY, UK<br>[c] Chemical Characterisation and Analysis Facility (CCAF), University of Bath, Bath BA2 7AY, UK</sup>DFT study: - DFT optimized 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, 4-methylbenzyl alcohol and 2 molecule of D-mannose based monomer<b> 1 </b>(1-O-methyl-2,3-O-isopropylidene-4,6-O-carbonate-α-ᴅ-mannopyranose)<b><sub> </sub></b>to account for the propagation step of ring-opening polymerization<b>, </b>via a secondary alcohol chain intermediate.<b><sub><br></sub></b> Protocols: <br>rwB97XD/6-311++G(d,p)/6-31+G(d)cpcm=dichloromethane/T=298.15K<br> Content: - Gaussian09 rev D.01 output files- ROP_propagation from a secondary alcohol.pdf, illustrating the calculations made and summarizing the free enthalpies computed.
提供机构：
figshare
创建时间：
2016-09-21
