Highlights with ‘inorganic chemistry’

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...

Stable Aminyl Radical Metal Complex supported by ADF EPR calculations

Chemistry & Engineering News (January 17, 2005 issue, page 34) reports about the recent Science paper Science, vol. 307, p.235 (2005) by a team of the ETH Zurich, led by Prof. Grützmacher. The team has...

Lithium – Ammonia solution modeled at the molecular level

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...