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:

Heterometallic Cooperativity in Divalent Metal ProPhenol Catalysts: Combining Zinc with Magnesium or Calcium for Cyclic Ester Ring-Opening Polymerisation

DOI: 10.1039/d1cy01914g (2021)

Journal: Catalytic Science and Technology (RSC)

Authors: Weronika Gruszka,a Antoine Buchard,b Jennifer A. Garden*a

For DFT calculation, contact
Dr Antoine Buchardb; [e-mail]
b: Centre for Sustainable Chemical Technologies, Department of Chemistry, University of Bath, Bath BA2 7AY, United Kingdom
Study:
- DFT optimised geometries and free enthalpies of complexes [LHMg]’, [LHCa]’

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.

- 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'

Protocols:
Gaussian16 (rev A.03) software
Functional: rwB97XDSolvent model: cpcm=(tetrahydrofuran)Temperature:298.15 KConcentration: 1 mol/L
Basis sets:
C H: 6-31g(d,p)
K Al O N: 6-311+g(d)

Content:- Gaussian16 rev A.03 output files
- Computational_full details_results.pdf, illustrating the calculations made and summarising the free enthalpies computed