DFT study of the ring opening of cyclohexene oxide by an aminophosphonium salt

  • Antoine Pierre Buchard (Creator)
  • Ella F. Clark (Creator)
  • Estelle Dunstan (Creator)
  • Gabriele Kociok-Kohn (Creator)

Dataset

Description

Data to support article: Aminophosphonium organocatalysts for the ring-opening copolymerisation of epoxide and cyclic anhydride.

DFT optimised geometries and computed free enthalpies of local minima (intermediates) and local maxima (transition states) were used to investigate the mechanism of the reaction between a molecule of cyclohexene oxide and an aminophosphonium bromide salt, to account for the epoxide ring opening initiation step of the ROCOP process.

External deposit with Figshare.
Date made available27 Nov 2024
Publisherfigshare

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