DFT study of the reaction between DBU, CO2 and (R)-1,3-butanediol to form cyclic carbonate (R)-4-Methyl-[1,3]-dioxan-2-one
Article title:
Synthesis of 6-membered cyclic carbonates from 1,3-diols and low CO2 pressure : a novel mild strategy to replace phosgene reagents
Authors:
Georgina Gregory, Marion Ulmann and Antoine Buchard*
DFT study: Optimised structures of local minima and transition states from the potential energy surface of the reaction between DBU, CO2 and (R)-1,3-butanediol.
Protocol: rωb97xD/6-31+g(d)/ SCRF=(cpcm,solvent= methanol)
Content: Potential Energy Surface diagram and Gaussian09 rev A.02 output files
Cite this dataset as:
Buchard, A.,
Gregory, G.,
2015.
DFT study of the reaction between DBU, CO2 and (R)-1,3-butanediol to form cyclic carbonate (R)-4-Methyl-[1,3]-dioxan-2-one.
Figshare.
Available from: https://doi.org/10.6084/m9.figshare.1333535.
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Contributors
University of Bath
Rights Holder
Coverage
Temporal coverage:
From 1 June 2014 to 24 April 2015
Documentation
Data collection method:
DFT Protocol: rωb97xD/6-31+g(d)/ SCRF=(cpcm,solvent= methanol) Software: Gaussian09 rev A.02
Funders
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
Doctoral Training Centre in Sustainable Chemical Technologies
EP/G03768X/1
University of Bath
https://doi.org/10.13039/501100000835
Whorrod Research Fellowship
Publication details
Publication date: 12 March 2015
by: Figshare
Version: 1
DOI: https://doi.org/10.6084/m9.figshare.1333535
URL for this record: https://researchdata.bath.ac.uk/id/eprint/106
Related papers and books
Gregory, G. L., Ulmann, M., and Buchard, A., 2015. Synthesis of 6-membered cyclic carbonates from 1,3-diols and low CO2pressure: a novel mild strategy to replace phosgene reagents. RSC Advances, 5(49), 39404-39408. Available from: https://doi.org/10.1039/c5ra07290e.
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
Chemistry
