Highlights with ‘bonding analysis’

Uranyl nanocapsules: structure & stability

A combined experimental and theoretical exploration of uranyl nanoclusters is the recent cover piece of Chem. Eur. J.  Uranyl polyoxometalates from 28 units (U28) form nanocapsules that are stabilized by the anion they encapsulate. In this study...

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....

Singlet Fission Yields in Organic Crystals

The splitting of a singlet excited state in two triplet excited states, singlet fission (SF), could drastically enhance the efficiency of organic photovoltaic (OPV) devices. In practice, however, the SF yield is typically very low....

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...

Unraveling f-block bonding interactions: novel uranium complexes

In a series of break-through papers, Prof. Steve Liddle and his collaborators report the synthesis, isolation, and characterization of new uranium complexes. In a sustained, exciting effort to establish and understand novel chemical bonds in...

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...

Slaters beat Gaussians for Fe-complexes

In a recent paper, J. Phys. Chem. A, 112 (28), p. 6384, 2008, Güell, Luis, Sola, and Swart, compare ADF’s Slater Type Orbital (STO) basis sets to Gaussian Type Orbitals (GTO) basis sets in a...