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AIChE Annual Meeting
2023
2023 AIChE Annual Meeting
Pharmaceutical Discovery, Development and Manufacturing Forum
Enabling Technologies through Data-Rich Experimentation and Process Modeling
Wednesday, November 8, 2023 - 3:20am to 3:41am
In this study, we used AIBN/BPO homolysis mediated by non-redox metal ions as a reference to examine the unique mechanism of Zn2+-catalyzed α-B decomposition. Kinetic and thermodynamic analyses of various Zn2+/Cu2+ and AIBN/BPO/α-B combinations suggested that Zn2+-catalyzed α-B decomposition was not initiated by anion catalysis, contrary to previous reports. In situ Raman and diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) revealed the activation and stretching of the C-Br bond in α-B when Zn2+ ions were present, while a radical scavenger experiment suggested a chain mechanism. Liquid-phase X-ray absorption fine structure (XAFS) and catalyst screening tests further confirmed that Zn2+-catalyzed α-B decomposition was a metal ion-dominated process leading to radical formation. We further extended the substrate scope to benzyl halides and allyl iodohydrocarbons and proposed this unprecedented mechanism which holds the potential to revolutionize fields such as polymerization.