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 …
Optimizing catalyst and reaction conditions in gold (I) catalysis–ligand development
This review considers phosphine and N-heterocyclic carbene complexes of gold (I) that are
used as (pre) catalysts for a range of reactions in organic synthesis. These are divided …
used as (pre) catalysts for a range of reactions in organic synthesis. These are divided …
What can NMR spectroscopy of selenoureas and phosphinidenes teach us about the π-accepting abilities of N-heterocyclic carbenes?
The electronic nature of the interaction of NHCs with metal centres is of interest when
exploring their properties, how these properties influence those of metal complexes, and …
exploring their properties, how these properties influence those of metal complexes, and …
How π back-donation quantitatively controls the CO stretching response in classical and non-classical metal carbonyl complexes
The CO stretching response upon coordination to a metal M to form [(L) nM (CO)] m
complexes (L is an auxiliary ligand) is investigated in relation to the σ donation and π back …
complexes (L is an auxiliary ligand) is investigated in relation to the σ donation and π back …
A simple 1H NMR method for determining the σ-donor properties of N-heterocyclic carbenes
The σ-donor properties of NHC ligands (NHC= N-heterocyclic carbene) are crucial in
controlling their interaction with transition metals, and as a consequence, to determine the …
controlling their interaction with transition metals, and as a consequence, to determine the …
Tuning the steric hindrance of alkylamines: a predictive model of steric editing of planar amines
Amines are one of the most prevalent functional groups in chemistry. Perhaps even more
importantly, amines represent one of the most ubiquitous moieties within the realm of …
importantly, amines represent one of the most ubiquitous moieties within the realm of …
Direct measure of metal–ligand bonding replacing the tolman electronic parameter
The Tolman electronic parameter (TEP) derived from the A 1-symmetrical CO stretching
frequency of nickel-tricarbonyl complexes L–Ni (CO) 3 with varying ligands L is misleading …
frequency of nickel-tricarbonyl complexes L–Ni (CO) 3 with varying ligands L is misleading …
Improved synthesis of N-heterocyclic olefins and evaluation of their donor strengths
K Powers, C Hering-Junghans, R McDonald… - Polyhedron, 2016 - Elsevier
An improved synthesis of N-heterocyclic olefins (NHOs) containing terminal CH 2 donor
groups was developed. A preliminary investigation of the bonding mode and donor …
groups was developed. A preliminary investigation of the bonding mode and donor …
Generalization of the Tolman electronic parameter: the metal–ligand electronic parameter and the intrinsic strength of the metal–ligand bond
D Cremer, E Kraka - Dalton Transactions, 2017 - pubs.rsc.org
The catalytic activity of transition metal complexes (R) nM–L can be predicted utilizing the
metal–ligand electronic parameter (MLEP) that is based on the local stretching force …
metal–ligand electronic parameter (MLEP) that is based on the local stretching force …
The stabilizing effects in gold carbene complexes
L Nunes dos Santos Comprido… - Angewandte Chemie …, 2015 - Wiley Online Library
Bonding and stabilizing effects in gold carbene complexes are investigated by using Kohn–
Sham density functional theory (DFT) and the intrinsic bond orbital (IBO) approach. The π …
Sham density functional theory (DFT) and the intrinsic bond orbital (IBO) approach. The π …