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

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 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