In two recent papers, researchers from Trieste and Pisa studied the optical properties of silver and gold nanoparticles. The fundamental study on silver nanoshells showed that plasmonic features emerge at shells as small as 92 atoms....
Highlights with ‘inorganic chemistry’
Reactive cluster model of metallic glasses
Metallic glasses are still poorly understood, especially the lack of long-range order. In a bottom-up approach, researchers from the Colorado School of Mines have studied the chemical interactions between clusters underlying the acrystalline behavior of...
Catalytic oxygenation by Ruthenium Polyoxometalates
The catalytic oxydation of DMSO has been established with ruthenium polyoxometalates (POMs). The catalytic cycle has been revealed through a combination of experiments and theory, with the key intermediate established by relativistic DFT calculations as a POM-dimer...
Gold-Carbon Bonding in Gold-Alkynyl Complexes
Researchers from Brown University and Tsinghua University investigated and analyzed the chemical bonding between gold and carbon in gold-alkynyl complexes combining photoelectron spectroscopy and relativistic quantum chemical calculations. The importance of this work for understanding...
Stable GaX2, InX2 and TlX2 radicals
Group 13 M(II) species are very rare and unstable, yet may well be key electron transfer intermediates. Employing bulky boryl ligands, thermally stable M(boryl)2 complexes (M=Ga,In,Tl) have been isolated and characterized for the first time....
CD spectrum of a BINAS-substituted thiolated gold nanoparticle
In a paper with collaborators from Mexico, Belgium, Switzerland, and the US, the structural, electronic and chiroptical properties of BINAS-substituted A-Au38(SCH3)24 have been studied with scalar-relativistic TDDFT. R-BINAS preferentially adsorbs by bridging two vicinal dimer...
Nonlinear (d)10 dicoordinated transition metal complexes
In a cover-featured article, Lando Wolters and Matthias Bickelhaupt have analyzed the bonding mechanism in a series of d10 transition metal complexes ML2 with ADF. There is a subtle interplay between interligand steric (Pauli) repulsion...
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...
Agostic Isomers: different colors and structures
Researchers from PNNL have, for the first time, isolated and characterized two agostic isomers (‘agostomers’). Isomers of a cationic Mo piano stool complex, important intermediates in catalytic hydrogenation, have been separated by crystallization and can...
Insights in Mo (di)hydride bonds with ETS-NOCV
Bonding interactions in non-classical hydride/dihydrogen molybdocenes and their interconversion to trihydrides have been analyzed with ETS-NOCV in a recent inside-cover featured article. Ansa-bridges with a small bite angle make the Mo center more sterically available, favoring the...