DFT study of the epoxide ring opening step of the ring opening copolymerisation of epoxide and cyclic anhydride catalyzed by a heterodinuclear Al(III)/K(I) complex

Data to support article: <br><b>Catalytic Synergy Using Al(III) and Group 1 Metals to Accelerate Epoxide and Anhydride Ring-Opening Copolymerizations<br></b><br><i>Journal: ACS Catalysis, 2021, DOI:10.1021/acscatal.1c04020<br></i><i><br></i>https://doi.org/10.1021/acscatal.1c04020<i><br></i> <br><i>Authors: Wilf Diment,a Georgina L. Gregory,a Andreas Phanopoulos,a Antoine Buchardb and Charlotte K. Williamsa* </i> <br><br>^aChemistry Research Laboratory, Oxford Chemistry, 12 Mansfield Road, Oxford, OX1 3TA, UK. <br><br>^bDepartment of Chemistry, Centre for Sustainable and Circular Technologies, University of Bath, Claverton Down, Bath BA2 7AY, UK <br><br>*Email: [e-mail] <br>For DFT inquiries: [e-mail] <br><br>Description: <br>DFT optimised geometries and computed free enthalpies of local minima (intermediates) and local maxima (transition states; validated further by IRC calculations) were used to investigate the mechanism of the reaction between a molecule of cyclohexene oxide and a macrocyclic heterodinuclear Al(III)/K(I) complex (monomer model; with acetate co-ligands), to account for the epoxide ring opening step of the ROCOP process.<br>Protocols:<br>Gaussian16 (rev D.02) software<br>Functional: rwB97XDSolvent model: cpcm=(tetrahydrofuran,read); eps=16; epsinf=1.867Temperature:298.15 KConcentration: 1 mol/L<br>Basis sets:<br>C H: 6-31+g(d,p)<br>K Al O N: 6-311+g(d)<br><br>Free enthalpies were recomputed using Grimme quasi-harmonic approximation of Grimme, with a cut off frequency of 50 cm^–1, and a temperature and concentration correction (T=373.15 K, [CHO]=9.88 mol/L).<br><br>Content:- Gaussian16 rev A.03 output files <br>- Epoxide ring opening.pdf, illustrating the calculations made and summarising the free enthalpies computed<br>