Recognition in the domain of molecular chirality: from noncovalent interactions to separation of enantiomers

P Peluso, B Chankvetadze - Chemical Reviews, 2022 - ACS Publications
It is not a coincidence that both chirality and noncovalent interactions are ubiquitous in
nature and synthetic molecular systems. Noncovalent interactivity between chiral molecules …

Emerging Trends in Cross-Coupling: Twelve-Electron-Based L1Pd(0) Catalysts, Their Mechanism of Action, and Selected Applications

SJ Firsan, V Sivakumar, TJ Colacot - Chemical Reviews, 2022 - ACS Publications
Monoligated palladium (0) species, L1Pd (0), have emerged as the most active catalytic
species in the cross-coupling cycle. Today, there are methods available to generate the …

London dispersion in molecular chemistry—reconsidering steric effects

JP Wagner, PR Schreiner - Angewandte Chemie International …, 2015 - Wiley Online Library
London dispersion, which constitutes the attractive part of the famous van der Waals
potential, has long been underappreciated in molecular chemistry as an important element …

Mechanistic aspects of the palladium‐catalyzed Suzuki‐Miyaura cross‐coupling reaction

MC D'Alterio, È Casals‐Cruañas… - … A European Journal, 2021 - Wiley Online Library
The story of C− C bond formation includes several reactions, and surely Suzuki‐Miyaura is
among the most outstanding ones. Herein, a brief historical overview of insights regarding …

Computational ligand descriptors for catalyst design

DJ Durand, N Fey - Chemical reviews, 2019 - ACS Publications
Ligands, especially phosphines and carbenes, can play a key role in modifying and
controlling homogeneous organometallic catalysts, and they often provide a convenient …

Accelerated dinuclear palladium catalyst identification through unsupervised machine learning

JA Hueffel, T Sperger, I Funes-Ardoiz, JS Ward… - Science, 2021 - science.org
Although machine learning bears enormous potential to accelerate developments in
homogeneous catalysis, the frequent need for extensive experimental data can be a …

An easy-to-perform evaluation of steric properties of Lewis acids

L Zapf, M Riethmann, SA Föhrenbacher, M Finze… - Chemical …, 2023 - pubs.rsc.org
Steric and electronic effects play a very important role in chemistry, as these effects influence
the shape and reactivity of molecules. Herein, an easy-to-perform approach to assess and …

Virtual ligand strategy in transition metal catalysis toward highly efficient elucidation of reaction mechanisms and computational catalyst design

W Matsuoka, Y Harabuchi, S Maeda - ACS Catalysis, 2023 - ACS Publications
In the development of transition metal catalysis, the process of ligand screening, where an
optimal ligand for a reaction of interest is identified from a large variety of candidate …

Computational assessment on the Tolman cone angles for P-ligands

J Jover, J Cirera - Dalton Transactions, 2019 - pubs.rsc.org
The Tolman cone angle (θ), the par excellence descriptor of the steric measure of a
phosphine, has been recomputed for a set of 119 P-ligands, including simple phosphines …

Probing machine learning models based on high throughput experimentation data for the discovery of asymmetric hydrogenation catalysts

AV Kalikadien, C Valsecchi, R van Putten, T Maes… - Chemical …, 2024 - pubs.rsc.org
Enantioselective hydrogenation of olefins by Rh-based chiral catalysts has been extensively
studied for more than 50 years. Naively, one would expect that everything about this …