Chemistry Commons^™

Computationally Assisted Mechanistic Analysis Of The Protonolysis Of A Pt–Me Bond, Clement Dasilva

Student Research Symposium

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 …