Description
Flyer: Shiyun Lin, George Wong, and Hootan Roshandel Flyer
Shiyun Lin
Title: Multistate Catalysis: Ferrocene Aluminum Compound for Versatile Polymerization and Sustainable Polycarbonates
Abstract: Nature has developed an intricate mechanism through polymerase enzymes to control polymerization with monomer-level precision. However, this system is restricted to a limited range of monomers. In contrast, synthetic chemistry offers the potential to create an almost infinite variety of monomers for diverse materials, though synthetic catalysts typically lack the precise monomer selectivity seen in natural systems. In this work, we present a ferrocene aluminum compound, (salfan-H2)Al(OiPr) (salfan-H2 = 1,1’-di(2,4-bis-tert-butyl-salicylamino)ferrocene), which has four tunable redox and protonation states that demonstrate orthogonal reactivity toward different monomers. This system exhibits switchable ring-opening polymerization activity, enabling the synthesis of novel copolymers, including a ABCD tetrablock copolymers. We also explore its reactivity with CO2 in polycarbonate synthesis through biphasic reactions, achieving selective monomer incorporation and demonstrating the potential for closed-loop polycarbonate polymerization and depolymerization.
Yin Pok George Wong
Title: Accelerating Polymerization Catalyst Discovery with Data and Network Science
Abstract: In this talk, I will present the work on using various learning algorithms to predict and discover polymerization catalysts. As an example, we have applied a supervised classifier to predict palladium catalysts for producing non-alternating polyketones via the copolymerization of carbon monoxide and ethylene. Currently, reported examples are limited to using phosphine-sulfonate and diphosphazane monoxide supporting ligands. With a data-driven workflow, we were able to discover three new classes of supporting liagnds (phosphine-phenolate, bisphosphine monoxide and phosphonic diamide-phosphine) capable of achieving the palladium-catalyzed synthesis of non-alternating polyketones with a lower CO content than known catalysts. In addition, I will be introducing the concept of catalyst repurposing by showcasing ongoing work in building a bipartite network and using link prediction to create a recommender system that can rank existing catalysts for reactions which have not been tested before.
Hootan Roshandel
Title: Ferrocene Charcuterie: Ferrocene-Based Compounds for Polymerization and Quantum Applications
Abstract: This talk will contain a variety of topics ranging from the development of 3D visualization and augmented reality tools for applications in scientific communication and outreach, to the exploration of the reactivity of ferrocene-based ring opening polymerization catalysts for synthesis of biocompatible polymers, and to the role of ferrocene-based Yb(III) complexes for quantum sensing applications. Along the way, we will discuss the use of machine learning tools for the prediction of chemical activity of a series of redox-active catalysts, highlight the unexplored role of metal-ligand cooperativity in Ti and Zr amino ferrocene-based ligands, and utilization of unconventional nuclear magnetic resonance experiments for characterization of the ferrocene-based compounds for in situ structural and mechanistic studies.
