Concept

Fluxional molecule

Related publications (33)

Bonding and Charge Transfer in Metal-Organic Coordination Networks on Au(111) with Strong Acceptor Molecules

Klaus Kern, Sebastian Stepanow, Alexander Langner, Nan Jiang

The geometric and electronic structure of two structurally similar metal organic networks grown on the Au(111) surface is investigated by scanning tunnelling microscopy (STM) and spectroscopy (STS) combined with density functional theory (DFT) calculations ...

Amer Chemical Soc2012

Uranium and manganese assembled in a wheel-shaped nanoscale single-molecule magnet with high spin-reversal barrier

Marinella Mazzanti, Lucile Sylvie Danielle Chatelain

Discrete molecular compounds that exhibit both magnetization hysteresis and slow magnetic relaxation below a characteristic 'blocking' temperature are known as single-molecule magnets. These are promising for applications including memory devices and quant ...

2012

Lanthanide Complexes Formed with the Tri- and Tetraacetate Derivatives of Bis(aminomethyl)phosphinic Acid: Equilibrium, Kinetic and NMR Spectroscopic Studies

André Merbach, Eva Jakab Toth, Laurent Quebatte

The lanthanide(III) complexes formed with the tri- and tetraacetate derivatives of bis(aminomethyl)phosphinic acid, L1 and L2, respectively, have been studied by pH potentiometry, spectrophotometry and 1H and 17O NMR spectroscopy. L1 forms [Ln(L1)], [Ln(L1 ...

Wiley-Blackwell2012

Ab-initio Carbon Capture in Open-Site Metal Organic Frameworks

Berend Smit

During the formation of metal–organic frameworks (MOFs), metal centres can coordinate with the intended organic linkers, but also with solvent molecules. In this case, subsequent activation by removal of the solvent molecules creates unsaturated ‘open’ met ...

2012

The Cause for Tremendous Acceleration of Chloride Substitution via Base Catalysis in the Chloro Pentaammine Cobalt(III) Ion

François Rotzinger, Basile Curchod

The base hydrolysis reaction of Co(NH3)5Cl2+ was investigated using density functional theory and molecular orbital methods. Geometries and energies of conjugate bases, intermediates, transition states, and minimum energy crossing points were computed. For ...

2011

Doping of Alkali, Alkaline-Earth, and Transition Metals in Covalent-Organic Frameworks for Enhancing CO2 Capture by First-Principles Calculations and Molecular Simulations

Berend Smit

We use the multiscale simulation approach, which combines the first-principles calculations and grand canonical Monte Carlo simulations, to comprehensively study the doping of a series of alkali (Li, Na, and K), alkaline-earth (Be, Mg, and Ca), and transit ...

2010

Development of Bimetallic Titanocene-Ruthenium-Arene Complexes As Anticancer Agents: Relationships between Structural and Biological Properties

Olivier Pierre Zava, Fabio Edafe, Philippe Richard

A series of bimetallic titanium-ruthenium complexes of general formula (η5-C5H5)(μ-η5:κ1-C5H4(CR12)nPR2R3)TiCl2RuCl2 (n = 0, 1, 2 or 4; R1 = H or Me; R2 = H, Ph, or Cy; R3 = Ph or Cy) have been synthesized, including two novel compds. as wel ...

American Chemical Society2010

Self-assembly of multiligand supramolecular architectures at metal surfaces

Alexander Langner

Self-assembly of organic molecules represents an efficient and convenient bottom-up approach for the structural functionalization of surfaces at the nanometer scale. The great potential of assembling supramolecular architectures from organic molecules lies ...

EPFL2009

Mechanism of Pyridine-Ligand Exchanges at the Different Labile Sites of 3d Heterometallic and Mixed Valence μ3-oxo Trinuclear Clusters

André Merbach, Rosario Scopelliti, Lothar Helm, Fabrice Riblet

The syntheses and single crystal X-ray structural analysis of five novel hetero- and homometallic μ3-oxo trinuclear cluster with the formula [FeIII2MII(μ3-O)(μ-O2CCH3)6(4-Rpy)3] · x(4-Rpy) · y(CH3CN) where R ) Ph for 1(Fe2Mn),2(Fe2Fe), 3(Fe2Co), 4(Fe2Ni) a ...

2008

Towards the Rational Design of MRI Contrast Agents: Electron Spin Relaxation Is Largely Unaffected by the Coordination Geometry of Gadolinium(III)-DOTA-Type Complexes

Lothar Helm, Alain Borel, Loïck Moriggi

Electron-spin relaxation is one of the determining factors in the efficacy of MRI contrast agents. Of all the parameters involved in determining relaxivity it remains the least well understood, particularly as it relates to the structure of the complex. On ...

2008

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