Computational Evaluation of the σ‑Complex Lifetime and Origin of the Inverse Kinetic Isotope Effect for Methane Reductive Elimination from Cationic Cp<sub>2</sub>Re(H)(CH<sub>3</sub>)

Computational Evaluation of the σ‑Complex Lifetime and Origin of the Inverse Kinetic Isotope Effect for Methane Reductive Elimination from Cationic Cp<sub>2</sub>Re(H)(CH<sub>3</sub>)

Metal-alkane σ-complexes are often key intermediates used to rationalize experimental observations, such as kinetic isotope effects (KIEs). Reductive elimination of methane from [Cp<sub>2</sub>Re(H)(CH<sub>3</sub>)]<sup>+</sup> (<b>1</b>) has been prop...

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Bibliographic Details
Main Author:	Dongdong Yang (3164139) (author)
Other Authors:	Michael T. Davenport (16529343) (author), Jyothish Joy (3630721) (author), Anthony J. Schaefer (17817871) (author), Daniel H. Ess (1323651) (author)
Published:	2025
Subjects:	Biophysics Biochemistry Infectious Diseases Computational Biology Chemical Sciences not elsewhere classified trajectories also revealed rationalize relative rates kinetic isotope effects h )( ch dynamics trajectories showed density functional theory thermal excitation energy rationalize experimental observations extremely short lifetime density functional used 2 </ sub 1 </ b measured inverse kie stable methane σ methane reductive elimination inverse kie value reductive elimination experimental value inverse value point energy inverse kie methane σ kie components transition state point structure kies ). computational evaluation although dependent alkane σ (< b
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