Transition-state energy and position along the reaction coordinate in an extended activation strain model

G.T. de Jong, F.M. Bickelhaupt

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

We investigate palladium-induced activation of the C-H, C-C, C-F, and C-Cl bonds in methane, ethane, cyclopropane, fluoromethane, and chloromethane, using relativistic density functional theory (DFT) at ZORA-BLYP/TZ2P. Our purpose is to arrive at a qualitative understanding, based on accurate calculations, of the trends in activation barriers and transition state (TS) geometries (e.g. early or late along the reaction coordinate) in terms of the reactants' properties. To this end, we extend the activation strain model (in which the activation energy ΔE
Original languageEnglish
Pages (from-to)1170-81
JournalChemPhysChem
Volume8
Issue number8
DOIs
Publication statusPublished - 2007

Fingerprint

Dive into the research topics of 'Transition-state energy and position along the reaction coordinate in an extended activation strain model'. Together they form a unique fingerprint.

Cite this