The automation of workflows in computational chemistry becomes increasingly more important. The tool PyFrag 2019 of the Amsterdam Modeling Suite is an example for this.[1,2] PyFrag automates the individual computational steps needed to perform an in-depth...
In a recent experimental and computational study a group of researchers from the University of Saarbrücken, Germany, investigated the structure and chemical bonding of tin(II) halide and hal-sandwich complexes with cyclic (alkyl)(amino)carbenes (cAACs). Compared to...
Whether you are a solid state physicist thinking of chemistry as too arcane or a chemist puzzled by band structure theory: Try out our new tutorial and learn how to neatly link these two fields,...
In a recent Science paper the Gaunt group reports facile access to β-lactams via palladium-catalyzed coupling of aliphatic amines and carbon monoxide. The scope of the reaction is remarkably broad; over 40 substrates are illustrated, bearing a...
A spin forbidden reaction occurs with a change of the total electronic spin from reactants to products. The mechanistic study is therefore not trivial, since the reaction does not occur on a single adiabatic potential...
In a recent study, the interaction of various methylaluminoxane (MAO) models on the (110) MgCl2 surface were studied with dispersion corrected DFT (revPBE-D3) in ADF. MAO activates the metallocene catalyst, but the structure(s) of MAO are...
Homogeneous gold catalysis has reached an extraordinary level of popularity within organic synthesis as a fundamental tool in the nucleophilic reactions of isolated π-systems, C-H activation, cross-couplings, photocatalysis and enantioselective transformations. Together with the ligand...
X-ray spectroscopy has become a commonly used tool to probe to structure of transition metal complexes, allowing for element-specific measurements. Conventional X-ray absorption spectroscopy (XAS) masurement transmission like UV-Vis, however this methodology is subject to...
Oxidative addition and reductive elimination reactions of small molecules possessing high-order bonds (e.g. N2, O2, NO+) is of fundamental interest in transition metal chemistry. As a means to study the mechanism and intermediates of such...
In two recent combined experimental and computational studies, the optimal cage for each endohedral metallofullerene within the families Ti@C2n and Ca@C2n has been identified and key aspects of the intriguing growth mechanisms of fullerenes were unravelled....