% V Bur index and steric maps: from predictive catalysis to machine learning
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 …
atoms or groups of atoms in molecules. They are important in determining the reactivity …
Towards the online computer-aided design of catalytic pockets
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 …
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 …
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 …
controlling homogeneous organometallic catalysts, and they often provide a convenient …
SambVca 2. A web tool for analyzing catalytic pockets with topographic steric maps
Develo** more efficient catalysts remains one of the primary targets of organometallic
chemists. To accelerate reaching this goal, effective molecular descriptors and visualization …
chemists. To accelerate reaching this goal, effective molecular descriptors and visualization …
Quantifying and understanding the electronic properties of N-heterocyclic carbenes
The use of N-heterocyclic carbenes (NHCs) in chemistry has developed rapidly over the
past twenty years. These interesting compounds are predominantly employed in …
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 …
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 …
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 …
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
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 …
ligands. The web application provides a graphic and user‐friendly interface to the SambVca …