DFT study of the thermodynamics of the reaction between dimethyl carbonate and 1-O-methyl-2,3-O-isopropylidene-4,6-O-carbonate-α-ᴅ-mannopyranose
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https://figshare.com/articles/dataset/DFT_study_of_the_thermodynamics_of_the_reaction_between_dimethyl_carbonate_and_1-O-methyl-2_3-O-isopropylidene-4_6-O-carbonate-_-_-mannopyranose/3469283/1
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Data to support article: Polymers from Sugars and CO<sub>2</sub>: Synthesis and Polymerization of a ᴅ-Mannose-Based Cyclic Carbonate <br><sub></sub> DOI: 10.6084/m9.figshare.3469283 <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 enthalpies were used to calculate the thermodynamics of the isodesmic reactions between dimethyl carbonate and D-mannose based monomer<b> 1 </b>(1-O-methyl-2,3-O-isopropylidene-4,6-O-carbonate-α-ᴅ-mannopyranose) or D-glucose counterpart monomer <b>1<sub>G </sub></b>(from Mikami et al., J. Am. Chem. Soc. 2013, 135, 6826), so as to evaluate the ring-strains of the 2 monomers.<b><sub><br></sub></b> Protocols: <br>rwB97XD/6-311+G(2d,p)/cpcm=dichloromethane/T=298.15KrM06-2X-D3/6-311+G(2d,p)/cpcm=dichloromethane/T=298.15K Content: - Gaussian09 rev D.01 output files- Ring_Strain_Evaluation.pdf, illustrating the calculations made and summarizing the enthalpies computed.<br>
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figshare
创建时间：
2016-09-21
