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: Combining Alkali Metals and Zinc to Harness Heterometallic Cooperativity in Cyclic Ester Ring-Opening Polymerisation Journal: Chemical Science, 2020, DOI: 10.1039/d0sc04705hAuthors: Weronika Gruszka,a Anna Lykkeberg,a Gary S. Nichol,a Michael P. Shaver,b,c Antoine Buchard,d Jennifer A. Garden*a For DFT calculation, contact Dr Antoine Buchardd; [e-mail]: Centre for Sustainable Chemical Technologies, Department of Chemistry, University of Bath, Bath BA2 7AY, United KingdomStudy: - 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- Thermochemistry of reaction between 3'/4' and one/two equivalents of benzyl alcohol - Thermochemistry of coordination of L-Lactide to 5' andProtocol: rwb97XD/6-31++g(d)/6-31g(d)/cpcm=tetrahydrofuran Content: - Gaussian09 rev D.02 output files- Computational_full details_results.pdf