pKa Estimation of Ruthenium(II)-Arene PTA Complexes and their Hydrolysis Products via a DFT/Continuum Electrostatics Approach

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Assembly of High-Spin [Fe-3] Clusters by Ligand-Based Multielectron Reduction

Rosario Scopelliti, Marinella Mazzanti, Ivica Zivkovic, Davide Toniolo

The hexanuclear [Na12Fe6(tris-cyclo-salophen)(2)(THF)(14)], 1-THF, and the trinuclear [Na6Fe3(tris-cyclo-salophen)(py)(9)], 1-py, Fe(II) clusters can be easily assembled in one step from the ligand-based reduction of the [FeII(salophen)(THF)] complex. Thes ...

2020

Optical absorption properties of metal-organic frameworks: solid stateversusmolecular perspective

Berend Smit, Anne-Clémence Corminboeuf, Ivano Tavernelli, Maria Fumanal Quintana

The vast chemical space of metal and ligand combinations in Transition Metal Complexes (TMCs) gives rise to a rich variety of electronic excited states with local and non-local character such as intra-ligand (IL), metal-centered (MC), metal-to-ligand (MLCT ...

2020

Electron Beam Induced Copper Deposition from Carboxylate Precursors and the Study of Underlying Growth Mechanisms

Luisa Berger

The fabrication of defined and high-quality metal nanostructures is an ongoing topic of research. Direct-write deposition of copper nanostructures is of great value for many fields of research and industrial applications. Focused electron beam induced depo ...

EPFL2020

Computational characterisation of the selectivity and binding mode of mono- and binuclear transition metal based anticancer compounds

Thibaud Edouard Alistair von Erlach

The rising resistance and the severe side effects associated with classical anticancer drugs such as cisplatin or mercaptopurines has triggered the development of novel antitumourous agents based on transition metal (e.g. ruthenium, osmium, and gold) organ ...

EPFL2020

Linking Isotope Exchange with Fe(II)-Catalyzed Dissolution of Iron(hydr)oxides in the Presence of the Bacterial Siderophore Desferrioxamine-B

Janet Gordon Hering

Dissolution of Fe(III) phases is a key process in making iron available to biota and in the mobilization of associated trace elements. Recently, we have demonstrated that submicromolar concentrations of Fe(II) significantly accelerate rates of ligand-contr ...

AMER CHEMICAL SOC2020

Accuracy of Molecular Simulation-Based Predictions of k(off) Values: A Metadynamics Study

Ursula Röthlisberger, Simone Meloni, Viacheslav Bolnykh

The k(off) values of ligands unbinding to proteins are key parameters for drug discovery. Their predictions based on molecular simulation may under- or overestimate experiment in a system- and/or technique-dependent way. Here we use an established method-i ...

AMER CHEMICAL SOC2020

Palladium Catalysed Intramolecular Carbo-oxygenation of Propargylic Amines to Access 1,2-Amino Alcohols and alpha-Amino Ketones via in situ Tether Formation

Phillip Gulliver Dominic Greenwood

a-Amino ketones and 1,2-amino alcohols are important structural motifs in organic chemistry, that can be observed in natural products, pharmaceutically and bioactive compounds. For these reasons, they constitute privileged targets for the development of ne ...

EPFL2020

Cages vs. Prisms: Controlling the Formation of Metallosupramolecular Architectures with Ligand Side-Chains

Andrea Luca Ramorini, Rosario Scopelliti, Kay Severin, Farzaneh Fadaei Tirani, Giacomo Cecot, Ophélie Marie Planes

Metallosupramolecular assemblies of the general formula M2nLn can adopt prismatic or cage‐like structures. The factors controlling the aggregation number n and the geometry of the final assembly are still not fully understood. Here, we describe the synthes ...

2019

Rh-I, Ir-III ,and Co-III Complexes with Atropchiral Biaryl Cyclopentadienyl Ligands: Syntheses, Structures, and Catalytic Activities

Nicolai Cramer, Coralie Danielle Annick Duchemin, Gints Smits

Chiral cyclopentadienyl (Cp-x) group 9 metal complexes have become versatile catalysts for a variety of efficient enantioselective C-H functionalizations. Atropchiral binaphthyl-derived Cp-x ligands having tuning options at the 3,3'-positions present a rob ...

2019

Synthesis, characterisation and cytotoxicity studies of ruthenium arene complexes bearing trichlorogermyl ligands

Paul Joseph Dyson, Tina Riedel

The synthesis of five half sandwich ruthenium(II) trichlorogermyl complexes of the type [(η6-Arene)Ru(PR3)Cl(GeCl3)] (PR3 = Phosphane and phosphite ligands; Arene = p-cymene or C6H5-OC2H4OH) is reported: [(η6-p-cymene)Ru(P(OMe)3)Cl(GeCl3)] (1), [(η6-p-cyme ...

2019

Molecular nanostructures based on polyfunctional clathrochelate complexes

Suzanne Maria Jansze

This thesis describes the design and synthesis of clathrochelate metalloligands for the construction of molecular nanostructures. The low synthetic effort, versatility and stability of the clathrochelate metalloligands makes them particularly suited to the ...

EPFL2019

Small Molecule Activation by Multimetallic Uranium Complexes

Marta Falcone

The development of new processes for the selective and sustainable transformation of abundant small molecules constitutes one of the major research areas in inorganic and organometallic chemistry. These molecules as CO2, CO, N2 and H2 are abundant reservoi ...

EPFL2019