Heterotrimetallic Na/Zn2 and K/Zn2 complexes based on Trost ProPhenol ligand: DFT geometry optimisations of dialkyl and dialkoxide complexes and coordination of L-Lactide

Data to support article:<br><br> <b>Combining Alkali Metals and Zinc to Harness Heterometallic Cooperativity in Cyclic Ester Ring-Opening Polymerisation <br></b><b><br></b> Journal: Chemical Science, 2020, DOI: 10.1039/d0sc04705h<br><br><i>Authors:</i><i> Weronika Gruszka,^a Anna Lykkeberg,^a Gary S. Nichol,^a Michael P. Shaver,^b,c Antoine Buchard,^d Jennifer A. Garden*^a</i> <br> <i>For DFT calculation, contact <br></i><i>Dr Antoine Buchard^d; [e-mail]<br></i><i>^d</i>: Centre for Sustainable Chemical Technologies, Department of Chemistry, University of Bath, Bath BA2 7AY, United Kingdom<br>Study: - DFT optimised geometries of complexes 3', 4', 5' and 6', investigating the configuration of the ligand and the number of THF molecules coordinated to the alkali metals<br>- Thermochemistry of reaction between 3'/4' and one/two equivalents of benzyl alcohol<br> - Thermochemistry of coordination of L-Lactide to 5' and<br><br>Protocol: rwb97XD/6-31++g(d)/6-31g(d)/cpcm=tetrahydrofuran<br> <br>Content: - Gaussian09 rev D.02 output files- Computational_full details_results.pdf<br><br><br>