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...
Professor Christine Aikens of Kansas State University and Professor George Schatz of Northwestern University and their co-workers have collaborated on a number of works exploring the electronic spectroscopy of metal nanoparticles with time dependent density...
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....
In a recent edition of Angewandte Chemie, Eva Zurek, now at the University at Buffalo, along with Peter P. Edwards at the University of Oxford and Roald Hoffmann at Cornell University published a detailed computational...
“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...
Morton and Jensen from Penn State have developed a frequency-dependent QM/MM method, the discrete interaction model/quantum mechanics (DIM/QM) model, with which optical properties of molecules adsorbed on surfaces of nanoparticles can be studied. The response...
With the DFT transition state approximation (DFT-TS) researchers from Trieste have calculated the fine structure near the K absorption edge of C and N atoms in free (H2), Cu, and Ni phthalocyanines (Pc). When core...
L2,3-edges X-ray absorption near edge structure (XANES) spectra – transitions from 2p to εs and εd levels – contain important information about the electronic structure of transition metals in materials and molecules. To correctly interpret...