Presentation Type
Poster
Start Date
5-8-2024 11:00 AM
End Date
5-8-2024 1:00 PM
Subjects
Inorganic chemistry concepts
Advisor
Mir Bowring
Student Level
Undergraduate
Abstract
Mechanistic study of the protonolysis of (cod)PtMe2 could give insight into the activation of C-H bonds by platinum because it is the microscopic reverse reaction. Two possible mechanisms for the protonolysis of dimethyl platinum complexes have been proposed, with experimental and computational data supporting the single step, SE2, over the multistep, SE(ox) mechanism. New experimental work from our group supports a multi-step mechanism with multiple acid molecules. In this work, the SE2 mechanism as well as a proposed SE(ox) mechanism were computationally modeled with a single equivalent of acid, TFAH, and two equivalents using density functional theory. The modeled pathways have transition state energies that are too high to match experimental findings. This supports our recent experimental studies which disagree with the SE2 and SE(ox) mechanisms. Both computational experimental results point towards interactions between TFAH molecules being key. Better understanding of C-H bond formation could eventually lead to efficient methods for breaking down stable molecules like methane, which would have large implications for greenhouse gasses.
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Included in
Computationally Assisted Mechanistic Analysis of the Protonolysis of a Pt–Me Bond
Mechanistic study of the protonolysis of (cod)PtMe2 could give insight into the activation of C-H bonds by platinum because it is the microscopic reverse reaction. Two possible mechanisms for the protonolysis of dimethyl platinum complexes have been proposed, with experimental and computational data supporting the single step, SE2, over the multistep, SE(ox) mechanism. New experimental work from our group supports a multi-step mechanism with multiple acid molecules. In this work, the SE2 mechanism as well as a proposed SE(ox) mechanism were computationally modeled with a single equivalent of acid, TFAH, and two equivalents using density functional theory. The modeled pathways have transition state energies that are too high to match experimental findings. This supports our recent experimental studies which disagree with the SE2 and SE(ox) mechanisms. Both computational experimental results point towards interactions between TFAH molecules being key. Better understanding of C-H bond formation could eventually lead to efficient methods for breaking down stable molecules like methane, which would have large implications for greenhouse gasses.