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Trigonal planar molecular geometry

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Related publications (27)

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Defect levels of carbon-related defects at the SiC/SiO2 interface from hybrid functionals

Alfredo Pasquarello, Peter Broqvist, Audrius Alkauskas, Fabien Devynck

We investigate carbon single-atom and pair defects at the SiC/SiO2 interface as candidate defects for the density of defect states in the SiC band gap. In order to accurately describe the electronic defect levels with respect to the SiC band edges, we use ...

2011

The biphenyl-monitored effective size of unsaturated functional or fluorinated ortho substituents

The size of a series of typical substituents has been probed by dynamic NMR measurements of the barriers to aryl-aryl rotation of the corresponding biphenyls. The resulting B values are meaningful because only mono-ortho substituted compounds were investig ...

2010

Role of Adsorbed H, C, O, and CO on the Atomic Structure of Free and MgO(100)-Supported Ir-4 Clusters: An ab Initio Study

Alfonso Baldereschi

We applied density functional theory based on ultrasoft pseudopotentials to study the structural properties of Ir-4 clusters both in the gas phase and adsorbed on a MgO(100) surface. To resolve the discrepancy between experimental data which suggest a tetr ...

2010

Intermolecular Interactions as Actors in Energy-Transfer Processes in Lanthanide Complexes with 2,2′-Bipyridine

Jean-Claude Bünzli

A series of lanthanide complexes [LnClx(bpy)y(H2O)z]Cl3-x(H2O)n(EtOH)m (Ln ) Eu, Gd, Tb; x ) 1, 2; y ) 1, 2; z ) 2-4) with different numbers of 2,2′-bipyridine (bpy), chloride ions, and water molecules in the inner coordination sphere were synthesized and ...

2009

What governs nitrogen configuration in substituted aminophosphines?

Anne-Clémence Corminboeuf, Matthew Wodrich

The trigonal planar geometry of the nitrogen atom in commonly used phosphoramidite ligands is not in line with the traditional valence shell electron pair repulsion (VSEPR) model. In this work, the effects governing nitrogen configuration in several substi ...

2008

Electronic Structure of Surface-supported Bis(phthalocyaninato) terbium(III) Single Molecular Magnets

Klaus Kern

The electronic structure of isolated bis(phthalocyaninato) terbium(ill) molecules, a novel single-molecular-magnet (SMM), supported on the Cu(111) surface has been characterized by density functional theory and scanning tunneling spectroscopy. These studie ...

American Chemical Society (ACS)2008

Experimental study of electrical breakdown in MEMS devices with micrometer scale gaps

Philippe Renaud, Herbert Shea

We present an experimental study of the DC breakdown voltage of MEMS interdigitated aluminum electrodes with gaps ranging from 10 to 500 μm. Unlike most research on MEMS electrodes that was done at atmospheric pressure, our work has focused on the effect o ...

2008