Data to support article: Indium Phosphasalen Catalysts Showing High Isoselectivity and Activity in Racemic Lactide and Lactone Ring Opening Polymerizations

Data to support article:Indium Phosphasalen Catalysts Showing High Isoselectivity and Activity in Racemic Lactide and Lactone Ring Opening PolymerizationsJournal: Catalysis Science and TechnologyPublication DOI: 10.1039/d0cy01484b Authors: Nattawut Yuntawattana, Thomas M. McGuire, Christopher B. Durr, Antoine Buchard* and Charlotte K Williams* Chemistry research laboratory, Department of Chemistry, University of Oxford, 12 Mansfield Road, Oxford, OX1 3TA, UK. Department of Chemistry, University of Bath, Bath BA2 7AY, United Kingdom Study: - DFT-optimised geometries of complexes 4'a and associated P atoms and lactate coordination isomers-DFT-optimised geometries of complexes 1'a, 1'b and 4'b-DFT-computed transition states for the isotactic and heterotactic opening of lactide via a cis-re, cis-si, trans-si and trans-re pathways for complexes 1'a, 1'b, 4'a and 4'b with M06-L functional- Functional benchmarking of lowest enthalpy M06-L transition states with PBE0/wb97XD functionals-Full reaction pathways for lowest enthalpy isotactic openings with M06-L/PBE0/wb97XD functionals Protocol:-Functionals: M06-L or PBE0 or wb97XD-Basis sets/pseudo potential: 6–31+G(d,p) for P, O and N atoms. 6–31G(d,p) for C and H atoms. Lanl2dz for In atoms-Solvent model: SMD THF-Temperature: 298.15 K Content:- Gaussian09 rev D.01 output files- Reaction profiles.pdf (contains schemes with free energy values relating to described structures)-Tabulated free enthalpies.pdf (contains free enthalpies relating to described structures)