Heterobimetallic ZnMg and ZnCa complexes based on Trost ProPhenol ligand: DFT geometry optimisations of dialkyl and dialkoxide complexes, and first transition states for the ring-opening of L and D-Lactide

Data to support article:<br><br> <b>Heterometallic Cooperativity in Divalent Metal ProPhenol Catalysts: Combining Zinc with Magnesium or Calcium for Cyclic Ester Ring-Opening Polymerisation<br></b><b><br></b><br><b>DOI: 10.1039/d1cy01914g (2021)<br></b><b><br></b> Journal: Catalytic Science and Technology (RSC)<br><br><i>Authors:</i><i> Weronika Gruszka,^a Antoine Buchard,^b Jennifer A. Garden*^a</i> <br> <i>For DFT calculation, contact <br></i><i>Dr Antoine Buchard^b; [e-mail]<br></i><i>^b</i>: Centre for Sustainable Chemical Technologies, Department of Chemistry, University of Bath, Bath BA2 7AY, United Kingdom<br>Study: - DFT optimised geometries and free enthalpies of complexes [LHMg]’, [LHCa]’ <br>1', 2', 3', 8' and 9', investigating (where appropriate) the position the benzyl alkoxide ligand and the coordination of THF, HMDSH and D/L-lactide to the alkaline earth metals.<br>- Natural population analysis charges for 1', 2' and 3'- DFT optimised geometries and associated thermochemistry for the nucleophilic attack of the benzyl alkoxide ligand onto L/D-lactide for 8' and 9'<br> <br><br>Protocols:<br>Gaussian16 (rev A.03) software<br>Functional: rwB97XDSolvent model: cpcm=(tetrahydrofuran)Temperature:298.15 KConcentration: 1 mol/L<br>Basis sets:<br>C H: 6-31g(d,p)<br>K Al O N: 6-311+g(d)<br><br>Content:- Gaussian16 rev A.03 output files <br>- Computational_full details_results.pdf, illustrating the calculations made and summarising the free enthalpies computed<br>