Highlights with ‘catalysis’

Insights into the components of MAO mixtures

Methylaluminoxane (MAO) is one of the most commonly utilized co-catalysts in the single-site production of polyolefins catalyzed by metallocenes. However, its exact structure has eluded experimental characterization because of the dynamic equilibrium between various species...

Catalytic oxygenation by Ruthenium Polyoxometalates

The catalytic oxydation of DMSO has been established with ruthenium polyoxometalates (POMs). The catalytic cycle has been revealed through a combination of experiments and theory, with the key intermediate established by relativistic DFT calculations as a POM-dimer...

Gold-Carbon Bonding in Gold-Alkynyl Complexes

Researchers from Brown University and Tsinghua University investigated and analyzed the chemical bonding between gold and carbon in gold-alkynyl complexes combining photoelectron spectroscopy and relativistic quantum chemical calculations. The importance of this work for understanding...

Nonlinear (d)10 dicoordinated transition metal complexes

In a cover-featured article, Lando Wolters and Matthias Bickelhaupt have analyzed the bonding mechanism in a series of d10 transition metal complexes ML2 with ADF. There is a subtle interplay between interligand steric (Pauli) repulsion...

Relativistic DFT locates 13C NMR signal of dirhodium carbene

DFT predictions by Jochen Autschbach helped to characterize a long sought-after dirhodium donor-acceptor carbene, an important reaction intermediate in various organic transformations. The NMR modules in ADF, by Jochen and others, was used to calculate the...

Catalyst selection: survival of the weakest

ADF calculations support a new mass spectrometric method to select the best catalysts from a combinatorial library in a combined experimental-theoretical study. The turnover frequency determining step for the Pd-catalyzed allylic alkylation is the nucleophilic...

Ru L2,3-edges XANES specta of a di-Ruthenium catalyst

L2,3-edges X-ray absorption near edge structure (XANES) spectra – transitions from 2p to εs and εd levels – contain important information about the electronic structure of transition metals in materials and molecules. To correctly interpret...

Hydrogen evolution catalyst characterized with EPR

In a quest to further advance the hydrogen economy, diiron complexes, mimicking [FeFe]-H2ases have been widely studied as cheaper and more sustainable catalysts for the hydrogen evolution reaction (HER). Researchers from the University of Illinois...