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...
Highlights with ‘inorganic chemistry’
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...
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...
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...