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Concept

Associative substitution

Publications associées (28)

Mn2+ Complexes with 12-Membered Pyridine Based Macrocycles Bearing Carboxylate or Phosphonate Pendant Arm: Crystallographic, Thermodynamic, Kinetic, Redox, and 1H/17O Relaxation Studies

Lothar Helm

Mn2+ complexes represent an alternative to Gd3+ chelates which are widely used contrast agents in magnetic resonance imaging. In this perspective, the authors studied the Mn2+ complexes of two 12-membered, pyridine-contg. macrocyclic ligands bearing one pe ...

2011

Synthesis and Photophysical Properties of Ln(III)-DOTA-Bipy Complexes and Ln(III)-DOTA-Bipy-Ru-II Coordination Conjugates

Jean-Claude Bünzli, Svetlana Eliseeva

The synthesis and the systematic and comparative photo-physical study of a series of visible (Eu-III, Tb-III) and NIR-emitting (Nd-III, Yb-III) lanthanide complexes (Ln(2)L) and ruthenium lanthanide coordination conjugates (Ln(2)LRu) are reported. The Gd-I ...

Wiley-Blackwell2010

Understanding Regioselective Cleavage in Peptide Hydrolysis by a Palladium(II) Aqua Complex: A Theoretical Point of View

Pablo Campomanes Ramos

Hydrolytic: cleavage of the oligopeptides Ace-Ala-Lys-Tyr-Gly similar to Gly-Met-Ala-Ala-Arg-Ala and Ace-Lys-Gly-Gly-Ala-Gly similar to Pro-Met-Ala-Ala-Arg-Gly by Pd(H2O)(4) was theoretically investigated by using molecular dynamics simulations and q ...

2010

Photophysics and Photochemistry from First Principles : Applications to Problems in Materials Science and Biology

Matteo Guglielmi

Quantum chemical methods are important tools for the predictions of electronic structure and energetics of molecules providing the interpretation of spectroscopic experiments and reaction mechanisms. In this thesis, density functional theory (DFT) and wave ...

EPFL2010

Binding of Organometallic Ruthenium(II) Anticancer Compounds to Nucleobases: A Computational Study

Ursula Röthlisberger, Ivano Tavernelli, Christian Gossens

The reaction of the anticancer compound (eta(6)-benzene)Ru(en)(OH2) (1) toward the nucleobases guanine, adenine, and cytosine is studied computationally using DFT/BP86 calculations. The aqua leaving group of such compounds is known to undergo ligand ...

2009

Adsorption of low-molecular-weight molecules on the surface of a sodium smectite clay: an ab initio study

John Christopher Plummer, Wanda Andreoni, Pascal Clausen, Alessandro Curioni

We present a study of the adsorption of single molecules of volatiles, such as water, ethanol, ethyl acetate, pyridine, toluene, and n-octane, on the dry surface of a smectite clay using a series of calculations based on density functional theory. Our clay ...

2009

Self-assembly of multiligand supramolecular architectures at metal surfaces

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

Unraveling the Catalytic Pathway of Metalloenzyme Farnesyltransferase through QM/MM Computation

Matteo Dal Peraro

The protein farnesyltransferase (FTase) is a Zn2+-metalloenzyme that catalyzes the farnesylation reaction, i.e., the transfer of the 15-carbon atom farnesyl group from farnesyl diphosphate (FPP) to a specific cysteine of protein substrates. Oncogenic Ras p ...

2009