% V Bur index and steric maps: from predictive catalysis to machine learning

S Escayola, N Bahri-Laleh, A Poater - Chemical Society Reviews, 2024 - pubs.rsc.org
Steric indices are parameters used in chemistry to describe the spatial arrangement of
atoms or groups of atoms in molecules. They are important in determining the reactivity …

Towards the online computer-aided design of catalytic pockets

L Falivene, Z Cao, A Petta, L Serra, A Poater, R Oliva… - Nature Chemistry, 2019 - nature.com
The engineering of catalysts with desirable properties can be accelerated by computer-
aided design. To achieve this aim, features of molecular catalysts can be condensed into …

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 …

SambVca 2. A web tool for analyzing catalytic pockets with topographic steric maps

L Falivene, R Credendino, A Poater, A Petta… - …, 2016 - ACS Publications
Develo** more efficient catalysts remains one of the primary targets of organometallic
chemists. To accelerate reaching this goal, effective molecular descriptors and visualization …

Quantifying and understanding the electronic properties of N-heterocyclic carbenes

DJ Nelson, SP Nolan - Chemical Society Reviews, 2013 - pubs.rsc.org
The use of N-heterocyclic carbenes (NHCs) in chemistry has developed rapidly over the
past twenty years. These interesting compounds are predominantly employed in …

Chiral cyclopentadienyl cobalt (III) complexes enable highly enantioselective 3d-metal-catalyzed C–H functionalizations

K Ozols, YS Jang, N Cramer - Journal of the American Chemical …, 2019 - ACS Publications
The synthesis of a set of cobalt (III)-complexes equipped with trisubstituted chiral
cyclopentadienyl ligands is reported, and their steric and electronic parameters are mapped …

Coinage Metal−N-Heterocyclic Carbene Complexes

JCY Lin, RTW Huang, CS Lee, A Bhattacharyya… - Chemical …, 2009 - ACS Publications
An N-heterocyclic carbene (NHC) contains a carbene carbon incorporated in a nitrogen-
containing heterocycle, presumably reactive and difficult to isolate. 1 The first isolation of …

Catalytic asymmetric cationic shifts of aliphatic hydrocarbons

VN Wakchaure, W DeSnoo, CJ Laconsay, M Leutzsch… - Nature, 2024 - nature.com
Asymmetric catalysis is an advanced area of chemical synthesis, but the handling of
abundantly available, purely aliphatic hydrocarbons has proven to be challenging. Typically …

SambVca: A Web Application for the Calculation of the Buried Volume of N‐Heterocyclic Carbene Ligands

A Poater, B Cosenza, A Correa, S Giudice, F Ragone… - 2009 - Wiley Online Library
We present a free web application for the calculation of the buried volume (% VBur) of NHC
ligands. The web application provides a graphic and user‐friendly interface to the SambVca …