Alkane C-H activation and ligand exchange on silica supported d0 metal alkylidenes: relevance to alkane metathesis

Francisco Núñez-Zarur, Estefanía Díaz López, Albeiro Restrepo

Research output: Contribution to journalArticlepeer-review

Abstract

In this work, we study the ligand exchange process between an alkane and a series of silica supported metal alkylidenes, which may occur by different pathways: C-H addition, σ-bond metathesis, and α-H abstraction. The results indicate that the α-H abstraction pathway is the preferred one, regardless of the catalyst and ligands. This is in contrast to the expected preference for the C-H addition route. When looking for the origin of this preference, our calculations revealed that the α-H abstraction pathway is driven by entropy, which favors the initial dissociation of the alkyl ligand from the catalyst.

Original languageEnglish
JournalDalton Transactions
DOIs
StateAccepted/In press - 2022

Fingerprint

Dive into the research topics of 'Alkane C-H activation and ligand exchange on silica supported d0 metal alkylidenes: relevance to alkane metathesis'. Together they form a unique fingerprint.

Cite this