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 primary alcohol chain)
Polymers
from Sugars and CO2: Synthesis and Polymerization of a ᴅ-Mannose-Based Cyclic Carbonate
DOI: 10.6084/m9.figshare.3470105
Authors:
Georgina L. Gregory, [a] [b] Liliana M. Jenisch,[a] Bethan Charles, [a] [b] Gabriele Kociok-Köhn[c] and Antoine Buchard[a] *
[a] Department of Chemistry, University of Bath, Bath BA2 7AY, UK
[b] EPSRC Centre for Doctoral Training in Sustainable Chemical Technologies, University of Bath, Bath BA2 7AY, UK
[c] Chemical Characterisation and Analysis Facility (CCAF), University of Bath, Bath BA2 7AY, UK
- 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 1 (1-O-methyl-2,3-O-isopropylidene-4,6-O-carbonate-α-ᴅ-mannopyranose) to account for the propagation step of ring-opening polymerization, via a primary alcohol chain intermediate.
Protocols:
rwB97XD/6-311++G(d,p)/6-31+G(d)cpcm=dichloromethane/T=298.15K
Content:
- Gaussian09 rev D.01 output files
- ROP_propagation from a primary alcohol.pdf, illustrating the calculations made and summarizing the free enthalpies computed.