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
Date made available | 12 Mar 2015 |
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Publisher | Figshare |
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Temporal coverage | 1 Jun 2014 - 24 Apr 2015 |
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