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

Dataset

Description

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
Date made available21 Sep 2016
PublisherUniversity of Bath
Date of data production1 Jan 2016 - 13 Jul 2016

Cite this

Buchard, A. (Creator), Gregory, G. (Creator) (21 Sep 2016). DFT Modelling of Ring-opening Thermodynamics of mannose-based cyclic carbonate. University of Bath. 10.6084/m9.figshare.3469373