Highlights with ‘NMR’

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...

Tungsten NMR spin-spin couplings in polyoxometalates

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...

NMR of a Lead – Platinum superatom

“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...

Pt σ-donation induces strong relativistic effects on 29Si NMR

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...

Charge density and NMR unravel Ni-agostic bonding

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...

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...