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

Data to support article:<br><b>Aminophosphonium organocatalysts for the ring-opening copolymerisation of epoxide and cyclic anhydride</b><br><i>Journal: Chemical Communications</i><br><i>Authors: </i>Ella F Clark^a, Estelle Dunstan,^a Gabriele Kociok-Köhn^b and Antoine Buchard^c^a Department of Chemistry, University of Bath, Bath, BA2 7AY, UK.<br>^b Materials and Chemical Characterisation Facility, University of Bath, UK^c Department of Chemistry, University of York, York, YO10 5DD, UK<i>.</i>E-mail : [e-mail]<br>Description:<br>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.<br>Protocols:<br>Gaussian16 (rev C.01) software<br>Functional: rwB97XD; Solvent model: cpcm=(tetrahydrofuran)<br>Basis sets:<br>C H: 6-31+g(d,p)<br>N P O Br: 6-311+g(d)<br>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 ).<br><br>Content:- Gaussian16 rev C.01 output files<br>- CHO ring opening.pdf, illustrating the calculations made and summarising the free enthalpies computed