Presenter Information

Clement DaSilva, Reed CollegeFollow

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.

Creative Commons License or Rights Statement

Creative Commons Attribution 4.0 License
This work is licensed under a Creative Commons Attribution 4.0 License.

Persistent Identifier

https://archives.pdx.edu/ds/psu/41873

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May 8th, 11:00 AM May 8th, 1:00 PM

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.