Structure-Properties Relationships (SPR) in molecular olefin polymerization catalysts

Structure-Properties Relationships (SPR) in molecular olefin polymerization catalysts

Catalyst discovery and, even, catalyst optimization is typically a trial-and-error process which can take years. Tuning of active metal, ancillary ligand framework, activator, and modifiers (if any) are often associated with non-additive effects, and intuition and common sense often meet their limits.

Combining High Throughput Experimentation (HTE) with deterministic and/or statistical computational modeling can shorten the timeframe for catalyst development and thus significantly reduce capital and resource expenditures by prioritizing targets for synthesis. At LSP we do that routinely, with highly efficient feedback loops. SPR (also known as Quantitative Structure Activity Relation, QSAR) models with heuristic potential rely on ‘massive’ HTE databases and computationally derived descriptors for the catalytically active species.


LSP is a global competence center for fundamental and applied studies on olefin polymerization chemistry and catalysis.


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LSP specializes in fundamental and applied studies of catalytic olefin polymerizations, aiming to better understand and improve…


LSP is one of the very few academic groups operating a comprehensive HTE workflow for organometallic catalysis.

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