Analyzing reaction rates with the distortion/interaction‐activation strain model

FM Bickelhaupt, KN Houk - Angewandte Chemie International …, 2017 - Wiley Online Library
The activation strain or distortion/interaction model is a tool to analyze activation barriers that
determine reaction rates. For bimolecular reactions, the activation energies are the sum of …

The activation strain model and molecular orbital theory: understanding and designing chemical reactions

I Fernández, FM Bickelhaupt - Chemical Society Reviews, 2014 - pubs.rsc.org
In this Tutorial Review, we make the point that a true understanding of trends in reactivity (as
opposed to measuring or simply computing them) requires a causal reactivity model. To this …

Cyclic (Amino)(aryl)carbenes Enter the Field of Chromophore Ligands: Expanded π System Leads to Unusually Deep Red Emitting CuI Compounds

M Gernert, L Balles-Wolf, F Kerner… - Journal of the …, 2020 - ACS Publications
A series of copper (I) complexes bearing a cyclic (amino)(aryl) carbene (CAArC) ligand with
various complex geometries have been investigated in great detail with regard to their …

The activation strain model and molecular orbital theory

LP Wolters, FM Bickelhaupt - Wiley Interdisciplinary Reviews …, 2015 - Wiley Online Library
The activation strain model is a powerful tool for understanding reactivity, or inertness, of
molecular species. This is done by relating the relative energy of a molecular complex along …

Das Distortion/Interaction‐Activation‐Strain‐Modell zur Analyse von Reaktionsgeschwindigkeiten

FM Bickelhaupt, KN Houk - Angewandte Chemie, 2017 - Wiley Online Library
Abstract Das Activation‐Strain‐oder Distortion/Interaction‐Modell ist ein Instrument zur
Analyse von Aktivierungsbarrieren und damit von Reaktionsgeschwindigkeiten. Für eine …

Linear Carbene Pyridine Copper Complexes with Sterically Demanding N,N′-Bis(trityl)imidazolylidene: Syntheses, Molecular Structures, and Photophysical …

T Hölzel, A Belyaev, M Terzi, L Stenzel… - Inorganic …, 2021 - ACS Publications
The sterically demanding carbene ITr (N, N′-bis (triphenylmethyl) imidazolylidene) was
used as a ligand for the preparation of luminescent copper (I) complexes of the type [(ITr) Cu …

An isolable, chelating bis [cyclic (alkyl)(amino) carbene] stabilizes a strongly bent, dicoordinate Ni (0) complex

BM Puerta Lombardi, MR Faas, D West… - Nature …, 2024 - nature.com
Chelating ligands have had a tremendous impact in coordination chemistry and catalysis.
Notwithstanding their success as strongly σ-donating and π-accepting ligands, to date no …

Strong metal–metal Pauli repulsion leads to repulsive metallophilicity in closed-shell d8 and d10 organometallic complexes

Q Wan, J Yang, WP To, CM Che - Proceedings of the …, 2021 - National Acad Sciences
Metallophilicity is defined as the interaction among closed-shell metal centers, the origin of
which remains controversial, particularly for the roles of spd orbital hybridization (mixing of …

Synthesis and Photophysical Studies of Copper (I) CAAC Half-Sandwich Complexes as a Highly Modifiable Class of Emitters

AMT Muthig, J Wieland, S Koop, C Lenczyk… - Inorganic …, 2022 - ACS Publications
Cyclopentadienyls are well-known strong donor ligands and have been successfully
employed in catalysis as they tolerate a variety of substituents to adjust their steric and …

Mechanisms and Site Selectivity of (Het) Ar–X Oxidative Addition to Pd (0) Are Controlled by Frontier Molecular Orbital Symmetry

J Lu, ND Schley, I Paci, DC Leitch - Organometallics, 2024 - ACS Publications
Comparing oxidative addition rates for pairs of 2-chloro-3-EDG-pyridines/2-chloro-5-EDG-
pyridines (EDG= electron-donating group: NH2, OMe, and F) to Pd (PCy3) 2 reveals the 3 …