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

Research Output

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

Gregory, G. L., Ulmann, M. & Buchard, A., 24 Apr 2015, In : RSC Advances. 5, 49, p. 39404-39408 5 p.

Research output: Contribution to journalArticle

Open Access
File
  • 26 Citations (Scopus)
    170 Downloads (Pure)

    Projects

    Doctoral Training Centre in Sustainable Chemical Technologies

    Davidson, M.

    1/10/0931/03/18

    Project: Research-related funding

    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