Highlights with ‘spectroscopy’

Surface-enhanced Raman optical activity

Raman optical activity has proven to be a powerful tool for probing the geometry of small organic and biomolecules, but the fledgling technique of surface-enhanced Raman optical activity (SEROA) remains an experimental challenge. SEROA of...

Spin-orbit coupling increases dye-sensitized solar cells efficiency

The incident photon-to-current-conversion efficiency (IPCE) of dye-sensitized solar cells depends, amongst others, on the light-harvesting capabilities of the dye. In two recent studies, researchers from the Computational Lab for Hybrid/Organic Photovoltaics of CNR-ISTM Perugia, Italy,...

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...

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...

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. Gr├╝tzmacher. The team has...

Tungsten NMR spin-spin couplings in polyoxometalates

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...

A 120 atom tetrahedral silver cluster modeled with ADF

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...

Modeling the 32 Electron Rule for Heavy Element Compounds

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....