Check out our new GUI tutorial on NMR chemical shifts and spin-spin coupling constants! Splittings due to the spin-spin couplings can now be displayed and regions of chemical equivalency, e.g. as in freely rotating methyl groups,...
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...
Polyoxometalates (POM) are a class of clusters based on MO6 octahedra where M is tungsten or molybdenum, often containing a further heteroatom at the center. POMs are finding extensive application in materials chemistry, catalysis and...
“Superatomic” molecules and ions are fascinating species in which polyatomic clusters exhibit properties generally associated with single atoms. One of these such metal clusters, [Pt@Pb12]2-, has drawn the attention of Boris Le Guennic at Université...
Relativistic effects usually scale with the square of the atomic number, thereby really affecting the chemical structure and reactivity of heavy elements. If a light atom is interacting with a heavy atom, however, it can...
To pin down the nature of the β-agostic bond in late transition metal complexes, Scherer (Augsburg) and coworkers synthesized [(DCpH)Ni(dtbpe)]+[BF4]– (DCp = dicyclopentadiene, dtbpe = tBu2PCH2CH2PtBu2), a rigid β-agostic complex. In a combined experimental and...
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...