DFT Modelling of the Initiation Step in the ROP of a mannose-based cyclic carbonate

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).
Data deposited in figshare repository: DOI: 10.6084/m9.figshare.3469466

DFT, reaction mechanism, ring-opening polymerization, organocatalysis, cyclic carbonate monomers

Cite this dataset as:
Buchard, A., Gregory, G., 2016. DFT Modelling of the Initiation Step in the ROP of a mannose-based cyclic carbonate. Bath: University of Bath Research Data Archive. Available from: https://doi.org/10.6084/m9.figshare.3469466.


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Georgina Gregory
University of Bath


University of Bath
Rights Holder


Data collection method:

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 1 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 initiation step of ring-opening polymerization. Protocols: rwB97XD/6-311++G(d,p)/6-31+G(d)cpcm=dichloromethane/T=298.15K Content: - Gaussian09 rev D.01 output files - ROP_initiation.pdf, illustrating the calculations made and summarizing the free enthalpies computed.


Whorrod Research Fellowship

Engineering and Physical Sciences Research Council (EPSRC)

Doctoral Training Centre in Sustainable Chemical Technologies

Publication details

Publication date: 21 September 2016
by: University of Bath

Version: 1

DOI: https://doi.org/10.6084/m9.figshare.3469466

URL for this record: https://researchdata.bath.ac.uk/id/eprint/288

Related papers and books

Gregory, G. L., Jenisch, L. M., Charles, B., Kociok-Köhn, G., and Buchard, A., 2016. Polymers from Sugars and CO2: Synthesis and Polymerization of a d-Mannose-Based Cyclic Carbonate. Macromolecules, 49(19), 7165-7169. Available from: https://doi.org/10.1021/acs.macromol.6b01492.

Contact information

Please contact the Research Data Service in the first instance for all matters concerning this item.

Contact person: Antoine Buchard


Faculty of Science