Highlights with ‘heavy elements’

A general Pd-catalyzed pathway to β-lactams

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...

Spin Orbit Coupling effect on spin-forbidden reaction mechanisms

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...

Structural and electronic properties of uranium-encapsulated Au14

Gold nanoclusters have a good biocompatibility and low cytotoxicity. Encapsulated metal atoms can stabilize gold nanoclusters as well as change chemical and physical properties with respect to hollow clusters. Based on a typical Au14-cage structure, Prof. Wang...

Uranyl nanocapsules: structure & stability

A combined experimental and theoretical exploration of uranyl nanoclusters is the recent cover piece of Chem. Eur. J.  Uranyl polyoxometalates from 28 units (U28) form nanocapsules that are stabilized by the anion they encapsulate. In this study...

Unraveling f-block bonding interactions: novel uranium complexes

In a series of break-through papers, Prof. Steve Liddle and his collaborators report the synthesis, isolation, and characterization of new uranium complexes. In a sustained, exciting effort to establish and understand novel chemical bonds in...

ADF Science papers: Actinide-Noble Gas Complexes and Au20

Recently two remarkable scientific research works using the Amsterdam Density Functional (ADF) program have been published in Science magazine by Pacific Northwest National Laboratory scientist Dr. Jun Li and his collaborators. This research involves the...

ADF paper: Optimized Slater-type basis sets for the elements 1-118

Recently several Slater-type (STO) basis sets were tested in their performance in neutral atomic and diatomic oxide calculations. The results of these tests are given in the Journal of Computational Chemistry 24 (2003) 1142 ....

Modeling the 32 Electron Rule for Heavy Element Compounds

Inorganic chemists are all familiar with the “18-electron rule” for transition metal complexes.   Logically, this leads to a 32-electron rule for inner transition complexes, in which the f orbitals must also play a role....

ZORA DFT explains subtle 129-Xe NMR parameters

Xenon-129 NMR is a powerful technique to probe the characteristics of of surfaces, porous media and solutions, because of its extreme sensitivity to external perturbations. Accurate calculations can help to interpret experimental results which are...

Encapsulated actinides predicted to fulfill 32-electron rule

Jean-Pierre Dognon, Carine Clavaguéra, and Pekka Pyykkö have predicted a new class of compounds that fulfill the 32-electron rule. In a recent Chemical Science paper, highlighted in Nature Chemistry, they have studied the properties of...