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


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.


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

Dataset abstract

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

Title: 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
Subjects: Chemical measurement > Chemical Structure
Chemical reaction dynamics and mechanisms > Gas and Solution Phase Reactions
Chemical synthesis > Chemical Synthetic Methodology
Tools, technologies and methods > High Performance Computing
Departments: Faculty of Science > Chemistry
DOI: https://doi.org/10.6084/m9.figshare.1333544
URI: http://researchdata.bath.ac.uk/id/eprint/112
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