Demonstrating Reactivity of Terminal Mo Carbides

Research Overview

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Alumni Resnick Fellow Gwen Bailey and Professor of Chemistry Theo Agapie have recently published a study investigating the role of molybdenum carbide complexes as intermediates in reactions that can convert CO and CO₂ into usable fuels and chemicals. They demonstrate that these complexes are able to activate H₂ and thus may be important intermediates in hydrogenation and C-C coupling.

Scientific Achievement

We probe the reactivity of a terminal Mo Carbide, which may be involved in fuel-forming reactions from CO and CO₂

Significance and Impact

Fundamental understanding of carbide reactivity could lead to new methods for converting CO2 or CO and H2 into sustainable liquid fuels

Technical Details

• Reaction of Mo carbide with H2 leads to carbide hydrogenation
• Reaction with BPh3 results in B–C bond cleavage
• After protonation to the methylidyne, C–C coupling is observed to a rare terminal Mo-ketenyl complex
• B–C bond cleavage by the carbide yields an unusual example of a Mo–borylcarbene bearing a direct Mo–B contact.
• Structure and bonding of the Mo–borylcarbene and terminal ketenyl complexes is examined by crystallography and DFT calculations

Gwendolyn A. Bailey and Theodor Agapie, "Terminal Mo Carbide and Carbyne Reactivity: H2 Cleavage, B-C Bond Activation, and C-C Coupling," Organometallics 2021, 40, 2881. https://pubs.acs.org/doi/10.1021/acs.organomet.1c00336

Contact: Theodor Agapie