DFT Modelling of Ring-opening Thermodynamics of mannose-based cyclic carbonate


Buchard, A., Gregory, G., 2016. DFT Modelling of Ring-opening Thermodynamics of mannose-based cyclic carbonate. University of Bath. https://doi.org/10.6084/m9.figshare.3469373.


Dataset abstract

DFT study of the thermodynamics of the reaction between dimethyl carbonate and 1-O-methyl-2,3-O-isopropylidene-4,6-O-carbonate-α-ᴅ-mannopyranose 1) Isodesmic reaction modelling Data deposited in figshare repository: DOI: 10.6084/m9.figshare.3469283 2) Transesterification ring-opening modelling Data deposited in figshare repository: DOI: 10.6084/m9.figshare.3469373

Title: DFT Modelling of Ring-opening Thermodynamics of mannose-based cyclic carbonate
Keywords: DFT,Polymers,ring-opening polymerization,Thermodynamics,regioselectivity,Ring strain
Departments: Faculty of Science > Chemistry
DOI: https://doi.org/10.6084/m9.figshare.3469373
URI: http://researchdata.bath.ac.uk/id/eprint/290
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