Lauren Wright

Lauren Wright

Biography

Lauren Wright is an undergraduate student at Louisiana State University (LSU) majoring in Chemical Engineering with minors in Chemistry and Honors Research.At LSU she conducts research under Dr. Matthew Chambers, focusing on characterizing a low-pressure cationic cobalt(II) hydroformylation precatalyst. She hopes to leverage her passion for catalyst development and characterization to create systems that contribute to the reduction of CO2 emissions in traditional manufacturing and energy sectors. While at the Massachusetts Institute of Technology, she has continued her focus on hydroformylation with Dr. Heather Kulik and has been conducting simulations to identify novel catalysts which utilize more sustainable metals. In addition to her research, Lauren serves as a Supplemental Instruction Leader for Organic Chemistry where she enjoys supporting her peers through challenging coursework. She plans to pursue a Ph.D. inChemical Engineering, specializing in catalysis, with aspirations to become a professor to further develop her research and teaching careers.

Abstract

Leveraging Computational Chemistry and Data Science to Design Novel Hydroformylation Catalysts

The production of commodity chemicals has enabled the widespread manufacturing of pharmaceuticals and cheap plastics. Hydroformylation converts olefins into aldehydes using high-pressure cobalt catalysts or milder phosphine-modified rhodium catalysts, a crucial step in the production of these products. With the market for aldehyde-based goods projected to increase significantly – plastic consumption is expected to double by 2050 – finding alternative low-pressure catalysts that utilize abundant earth metals (e.g. Ni, Co) is becoming increasingly important. Computational tools allow for high-throughput screening of candidates without costly materials and lengthy experiments. We analyzed a diverse subset of 24 phosphine ligands from an organophosphorus database (Kraken) – initially building proposed precatalysts with rhodium before transitioning to earth-abundant transition metals.1 Electronic descriptors (e.g. frontier orbital energies and Mulliken charge) were computed via density functional theory (DFT) to predict the catalytic potential of these catalysts. We investigated trends between these electronic characteristics and catalytic activity – which was determined using the activation energy barrier during the rate-limiting oxidative addition of hydrogen. In the future, we plan to use this data to pinpoint the optimum properties of the catalysts, to ensure high catalytic activity.