DFT study 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

Dataset

Description

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 available12 Mar 2015
PublisherFigshare
Temporal coverage1 Jun 2014 - 24 Apr 2015

Cite this

Buchard, A. (Creator), Gregory, G. (Creator) (12 Mar 2015). DFT study 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. Figshare. 10.6084/m9.figshare.1333544