DFT study of the reaction between TBD, 4-methyl benzylalcohol initiator, and one molecule of 1-O-methyl-2,3-O-isopropylidene-4,6-O-carbonate-α-ᴅ-mannopyranose (ring-opening polymerization initiation step)

2016-09-21T15:07:51Z (GMT) by Antoine Buchard
Data to support article: <p> </p><p>Polymers from Sugars and CO<sub>2</sub>: Synthesis and Polymerization of a ᴅ-Mannose-Based Cyclic Carbonate <sub></sub></p> <p>DOI: <a target="_blank">10.6084/m9.figshare.3469466</a></p> <p><br></p> <p>Authors:</p> <p> </p><p>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></p> <p><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></p>DFT study: <p>- 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 1 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 initiation step of  ring-opening polymerization.<b><sub><br></sub></b></p>  <p>Protocols: <br>rwB97XD/6-311++G(d,p)/6-31+G(d)cpcm=dichloromethane/T=298.15K</p><br><p> </p> <p>Content:</p> <p>- Gaussian09 rev D.01 output files</p>- ROP_initiation.pdf, illustrating the calculations made and summarizing the free enthalpies computed.