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

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

Keywords:
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. University of Bath. https://doi.org/10.6084/m9.figshare.3469466.

Export

Creators

Georgina Gregory
University of Bath

Documentation

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.

Funders

Whorrod Research Fellowship

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Doctoral Training Centre in Sustainable Chemical Technologies
EP/G03768X/1

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 articles

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), pp.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

Departments:

Faculty of Science
Chemistry