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. Available from: https://doi.org/10.6084/m9.figshare.1333544.

Export

[QR code for this page]

Creators

Georgina Gregory
University of Bath

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= chloroform) 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

Whorrod Research Fellowship

Publication details

Publication date: 12 March 2015
by: Figshare

Version: 1

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

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

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

Departments:

Faculty of Science
Chemistry