Highlights with ‘NMR’

Unraveling structure and reactivity of Pt complexes: NMR & EPR

A recent combined experimental and theoretical study by the Kaupp group scrutinizes transition metal phosphanide chemistry which helps to understand catalytic processes involved in C-P bond formation and breaking. The reaction of a Pt-PPh3 with...

Microstructure of doped lead halide perovskites from solid-state NMR

Multi-component lead halide perovskites have recently emerged as new promising materials for solar cells and light emitting devices. Essential to their remarkable performance is the notion of doping with inorganic and organic cations such as...

ADF developer Jochen Autschbach wins Schoellkopf Medal

Many congratulations to Jochen for winning the 2019 Schoellkopf Medal! In ADF, Jochen has implemented very useful methods for spectroscopic properties (NMR, EPR, NLO), including accurate and efficient relativistic treatment and analysis tools. Check out...

Biomimetic anolyte for aqueous redox flow batteries

In two Nature Energy papers, ADF was used to help understand the experiments in an effort to make better Li-ion (non-flammable electrolytes, see paper) and redox flow batteries. The redox flow battery paper focused on...

NMR – NBO analysis tutorial

Check out the new ADF advanced tutorial on analyzing NMR chemical shifts with NBOs. As established in a 2017 paper by Jochen Autschbach et al., the chemical shifts due to substitutions on an aromatic ring...

SO-HALA NMR Chemical Shifts: General Trends Across the Periodic Table Explained with ADF

In a recently published JCTC article Jan Vicha and coworkers explain the SO-HALA (Spin-Orbit Heavy Atom on the Light Atom) NMR chemical shifts across the periodic table based on relativistic DFT calculations with spin-orbit coupling ZORA...

New NMR tutorial

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,...

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...