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
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Synthesis of 6-membered cyclic carbonates from 1,3-diols and low CO2 pressure : a novel mild strategy to replace phosgene reagents
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