Concept

Octahedral molecular geometry

Related publications (136)

Simulation of heme using DFT+U: A step toward accurate spin-state energetics

We investigate the DFT + U approach as a viable solution to describe the low-lying states of ligated and unligated iron heme complexes. Besides their central role in organometallic chemistry, these compounds represent a paradigmatic case where LDA, GGA, an ...

2007

Mécanismes d'isomérisation et d'échange de ligand de complexes octaédriques labiles de cobalt (II)

Fabrice Riblet

There are only few structural thermodynamic and kinetic studies on labile octahedral complexes available today. Octahedral paramagnetic compounds of cobalt(II) have an optimum electronic relaxation leading to NMR spectra with good resolution. Therefore, th ...

EPFL2007

Monitoring Two-Dimensional Coordination Reactions: Directed Assembly of Co−Terephthalate Nanosystems on Au(111)

Klaus Kern, Harald Brune, Sylvain Clair

We report scanning tunneling microscopy observations on the formation of 2D Co-based coordination compounds on the reconstructed Au(111) surface. Preorganized arrays of Co bilayer islands are shown to be local reaction sites, which are consumed in the form ...

American Chemical Society2006

Isomerization mechanisms of a labile Co(II) octahedral complex

André Merbach, Lothar Helm, Fabrice Riblet

The labile cobalt (II) complex [Co(TUF)2(Pic)2] with 4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedione (TUF) bidentate and 4-methylpyridine (Pic) monodentate ligands was studied by variable temp. (VT) 19F NMR from 184 to 312 K. In contrast to the solid state, ...

2006

Phosphinic derivative of DTPA conjugated to a G5 PAMAM dendrimer: an 17O and 1H relaxation study of its Gd(III) complex

André Merbach, Lothar Helm, Eva Jakab Toth, Petra Lebduskova

A DTPA-based chelate containing one phosphinate group was conjugated to a generation 5 polyamidoamine (PAMAM) dendrimer via a benzylthiourea linkage. The Gd(III) complex of this novel conjugate has potential as a contrast agent for magnetic resonance imagi ...

2006

Electronic and Molecular Structure of Photoexcited [RuII(bpy)3]2+ Probed by Picosecond X-ray Absorption Spectroscopy

Majed Chergui, Wojciech Gawelda

L2,3 x-ray absorption spectra of aq. [RuII(bpy)3]2+ were recorded in its ground and excited states, 50 ps after short pulse laser excitation. Significant changes in both the XANES (x-ray Near-Edge Absorption Structure) and the EXAFS (Extended x-ray Absorpt ...

2006

Tools to study molecules in high electric fields

Denis Bucher

This thesis describes the application of the quantum mechanics/molecular mechanics (QM/MM) Car-Parrinello methodology to two systems of high biological interest: (a) The potassium channel KcsA from Streptomyces lividans and (b) The DNA repair enzyme EndoIV ...

EPFL2006

DFT-INDO/S modeling of new high molar extinction coefficient charge-transfer sensitizers for solar cell applications

Mohammad Khaja Nazeeruddin, Paul Liska, Ulf Anders Hagfeldt

A new Ru(II) complex, Bu4N [ruthenium (4-carboxylic acid-4'-carboxylate-2,2'-bipyridine)(4,4'-di(2-(3,6-dimethoxyphenyl)ethenyl)-2,2'-bipyridine)(NCS)2] (N945H), was synthesized and characterized by anal., spectroscopic, and electrochem. techniques. The ab ...

2006

Octahedral and Tetrahedral Coinage Metal Clusters: Is Three-Dimensional d-Orbital Aromaticity Viable?

The first quant. evidence for the viability of three-dimensional arom. clusters involving d-orbitals in pseudo-octahedral coinage metal cages M6Lie2 (M = Cu, Tag, Au) as well as in tetrahedral coinage metal cages M'4Li4 (M' = Cu, Ag) was obtained computati ...

2006

Chiral Phosphites and Phosphoramidites Based on the Tropane Skeleton and Their Application in Catalysis

Nicolai Cramer

Chiral BINOL phosphorochloridites were esterified and amidated with enantiopure 6-hydroxytropinone [6-hydroxy-8-azabicyclo[3.2.1]octan-3-one] cyclic acetal to yield chiral bidentate and monodentate phosphite-phosphoramidite ligands for copper-catalyzed asy ...

American Chemical Society2006

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