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


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. https://doi.org/10.6084/m9.figshare.1333535.


Original data publication URL: http://dx.doi.org/10.6084/m9.figshare.1333535

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 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

Title: 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
Subjects: Chemical measurement > Chemical Structure
Chemical reaction dynamics and mechanisms > Gas and Solution Phase Reactions
Chemical synthesis > Chemical Synthetic Methodology
Departments: Faculty of Science > Chemistry
DOI: https://doi.org/10.6084/m9.figshare.1333535
URI: http://researchdata.bath.ac.uk/id/eprint/106
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