DFT study of the tosylation and cyclisation steps in the synthesis of cyclic carbonate (R)-4-Methyl-[1,3]-dioxan-2-one from CO2 and (R)-1,3-butanediol

DFT study of the tosylation and cyclisation steps in the synthesis of cyclic carbonate (R)-4-Methyl-[1,3]-dioxan-2-one from CO2 and (R)-1,3-butanediol

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 tosylation and cyclisation steps in the synthesis of cyclic carbonate (R)-4-Methyl-[1,3]-dioxan-2-one from CO2 and (R)-1,3-butanediol. Protocol: rωb97xD/6-31+g(d)/ SCRF=(cpcm,solvent= chloroform) Content: Potential Energy Surface diagram and Gaussian09 rev A.02 output files

Subjects:
Chemical measurement
Chemical reaction dynamics and mechanisms
Chemical synthesis
Tools, technologies and methods

Cite this dataset as:
Buchard, A., Gregory, G., 2015. DFT study of the tosylation and cyclisation steps in the synthesis of cyclic carbonate (R)-4-Methyl-[1,3]-dioxan-2-one from CO2 and (R)-1,3-butanediol. figshare. https://doi.org/10.6084/m9.figshare.1333544.

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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= chloroform) Software: Gaussian09 rev A.02

Funders

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

DTC in Sustainable Chemical Technologies
EP/G03768X/1

Whorrod Research Fellowship

Publication details

Publication date: 12 March 2015
by: figshare

Version: 1

Original data publication URL: https://doi.org/10.6084/m9.figshare.1333544

DOI: https://doi.org/10.6084/m9.figshare.1333544

URL for this record: https://researchdata.bath.ac.uk/id/eprint/112

Related articles

http://opus.bath.ac.uk/44557

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