Visualizing the chemical behavior of metal complexes offers a powerful predictive tool in understanding ligand effects in catalysis. Several redox-switchable ferrocene-based metal complexes have been studied for the ring opening polymerization of lactide, caprolactone, and cyclohexene oxide. Different combinations of the reduced or oxidized ferrocene/ferrocenium backbone, ligand motif, and metal led to specific selectivity and activities. However, there are many more compounds that need to be explored. Here, we apply principal component analysis (PCA) to observe the chemical behavior of a large number of other possible ligand and metal variations. Geometry optimizations of metal complexes were performed and suitable chemical descriptors that capture the subtle electronic and steric effects were extracted from each metal complex. A chemical map was generated and was used to visualize the similarity and differences between each compound.

Chemical mapping and optimization of redox switchable metal complexes for ring-opening polymerization

2019 Fall National Meeting

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