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

Data to support article: Polymers from Sugars and CO2: Synthesis and Polymerization of a ᴅ-Mannose-Based Cyclic Carbonate DOI: 10.6084/m9.figshare.3469283 Authors: Georgina L. Gregory, [a] [b] Liliana M. Jenisch,[a] Bethan Charles, [a] [b] Gabriele Kociok-Köhn[c] and Antoine Buchard[a] * [a] Department of Chemistry, University of Bath, Bath BA2 7AY, UK [b] EPSRC Centre for Doctoral Training in Sustainable Chemical Technologies, University of Bath, Bath BA2 7AY, UK [c] Chemical Characterisation and Analysis Facility (CCAF), University of Bath, Bath BA2 7AY, UK DFT study: - DFT optimized geometries and computed enthalpies were used to calculate the thermodynamics of the isodesmic reactions between dimethyl carbonate and D-mannose based monomer 1 (1-O-methyl-2,3-O-isopropylidene-4,6-O-carbonate-α-ᴅ-mannopyranose) or D-glucose counterpart monomer 1G (from Mikami et al., J. Am. Chem. Soc. 2013, 135, 6826), so as to evaluate the ring-strains of the 2 monomers. Protocols: rwB97XD/6-311+G(2d,p)/cpcm=dichloromethane/T=298.15K rM06-2X-D3/6-311+G(2d,p)/cpcm=dichloromethane/T=298.15K Content: - Gaussian09 rev D.01 output files - Ring_Strain_Evaluation.pdf, illustrating the calculations made and summarizing the enthalpies computed.