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

Data to support article:Aminophosphonium organocatalysts for the ring-opening copolymerisation of epoxide and cyclic anhydrideJournal: Chemical CommunicationsAuthors: Ella F Clarka, Estelle Dunstan,a Gabriele Kociok-Köhnb and Antoine Buchardca Department of Chemistry, University of Bath, Bath, BA2 7AY, UK.b Materials and Chemical Characterisation Facility, University of Bath, UKc Department of Chemistry, University of York, York, YO10 5DD, UK.E-mail : [e-mail]: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.Protocols:Gaussian16 (rev C.01) softwareFunctional: rwB97XD; Solvent model: cpcm=(tetrahydrofuran)Basis sets:C H: 6-31+g(d,p)N P O Br: 6-311+g(d)Free enthalpies were recomputed using Grimme quasi-harmonic approximation of Grimme, with a cut off frequency of 100 cm–1, and a temperature and concentration correction (T=393.15 K, [CHO]=5.07 mol/L and [catalytic species]=0.0127 mol/L ).Content:- Gaussian16 rev C.01 output files- CHO ring opening.pdf, illustrating the calculations made and summarising the free enthalpies computed