Publications related to A Theoretical Study on the Reactivity of a Rhenium Hydroxo-Carbonyl Complex Towards beta-Lactams

Tuning the reactivity of uranium towards small molecules in multimetallic complexes

One of the main goals of organometallic chemistry in the last decades was the activation of small molecule in mild reaction conditions. Even though multiple examples of catalytic cycles able to produce fine chemicals from cheap and abundant sources using t ...

EPFL2023

The acid-mediated isomerization of iridium(iii) complexes with cyclometalated NHC ligands: kinetic vs. thermodynamic control

Kay Severin, Farzaneh Fadaei Tirani, Anastasia Gitlina

The isomerization of iridium(III) complexes with metalated N-heterocyclic carbene (NHC) ligands was studied. The fac isomers of complexes with 1-phenyl-3-methylbenzimidazolin-2-ylidene or 1-phenyl-3-benzylbenzimidazolin-2-ylidene ligands are transformed cl ...

2023

Multiple Surface Site Three-Dimensional Structure Determination of a Supported Molecular Catalyst

David Benjamin Roger Antoine Gajan, Pierrick Berruyer, Moreno Lelli, Zhuoran Wang

The structural characterization of supported molecular catalysts is challenging due to the low density of active sites and the presence of several organic/organometallic surface groups resulting from the often complex surface chemistry associated with supp ...

AMER CHEMICAL SOC2022

Reactions of amines with ozone and chlorine: Two novel oxidative methods to evaluate the N-DBP formation potential from dissolved organic nitrogen

Karim-Alexandre Essaied, Urs von Gunten, Lucy Victoria Brown

The composition of oxidant-reactive dissolved organic nitrogen (DON) is poorly characterized, although its ozonation is likely to form a great variety of disinfection by-products containing a nitrogen-oxygen bond (NDBPs). In this study, two chemical oxidat ...

PERGAMON-ELSEVIER SCIENCE LTD2022

Methods for the generation of large combinatorial macrocycle libraries

Sevan Mleh Habeshian

Macrocycles are an attractive class of molecules due to their good binding properties and yet rather small size that allows, in many cases, crossing membranes to reach intracellular targets. In comparison to classical small molecule drugs, macrocycles are ...

EPFL2021

Mechanics and co-evolution of allosteric materials and proteins

Riccardo Ravasio

The regulation of several processes inside and outside the cell depends on the action of a particular class of enzymes, called allosteric. In allosteric macromolecules, binding a ligand at one site affects the binding activity at a distal functional site, ...

EPFL2020

Development of Photocatalysts towards the Visible-Light driven C-Terminal Bioconjugation of Peptides and Proteins

Marion Marie-Agnès Garreau

If small molecules have led to tremendous progress in curing diseases, new therapeutic agents such as peptides or antibody-drugs conjugates have emerged as a highly promising next generation of pharmaceuticals. As for small molecules, their derivatization ...

EPFL2020

Activation of small molecules promoted by multimetallic complexes supported by redox active ligands

Davide Toniolo

The activation of small molecule is a topic of high current interest. A variety of homogeneous end heterogeneous catalysts have been studied to be able to promote chemical transformation of industrial relevance under mild condition and therefore decrease t ...

EPFL2020

Photoredox-Catalyzed Decarboxylation for the Transfer of Alkynes and Nitriles Using Hypervalent Iodine Reagents

Franck Le Vaillant

Aliphatic alkynes and nitriles are privileged motifs in organic chemistry. Therefore, alkynes and nitriles have played a central role for the exploration and development of novel strategies to forge C-C bonds in efficient manner. They are broadly used as v ...

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

Catalytic amino acid production from biomass-derived intermediates

Paul Joseph Dyson, Ning Yan, Yu Han, Yefeng Wang, Shunlin Zhang

Amino acids are the building blocks for protein biosynthesis and find use in myriad industrial applications including in food for humans, in animal feed, and as precursors for bio-based plastics, among others. However, the development of efficient chemical ...

National Academy of Sciences2018

Can Mutational Analysis Be Used To Assist Structure Determination of Peptides?

Thomas Rizzo, Liudmila Voronina, Chiara Masellis, Valeriu Scutelnic

Mutational analysis is widely used to study the relationship between sequence and structure of proteins and peptides. It is often assumed that substituting a proline with another amino acid "locks" the peptide bond in the trans conformation, allowing only ...

2018

Design of Surface-Supported Bio-inspired Networks for CO2 and O2 Activation at Room Temperature

Daniel Eduardo Hurtado Salinas

The structure of a biological system defines its function. Therefore, nature has developed sophisticated systems that catalyze chemical reactions that are vital for life on earth. For instance, the photosynthesis is a biological process that is partially r ...

EPFL2018

Machine learning meets volcano plots: Computational discovery of cross-coupling catalysts

Anatole von Lilienfeld, Anne-Clémence Corminboeuf, Benjamin André René Meyer, Boodsarin Sawatlon

The application of modern machine learning to challenges in atomistic simulation is gaining attraction. We present new machine learning models that can predict the energy of the oxidative addition process between a transition metal complex and a substrate ...

2018

Synthesis and Photophysical Characterization of Cyclometalated Ruthenium Complexes with N-Heterocyclic Carbene Ligands

Mohammad Khaja Nazeeruddin, Sadig Aghazada, Valeriu Scutelnic, Iwan Zimmermann

In the search of new ligand environment for the ruthenium(II) complexes with pyridine-type ligands, we developed seven new cyclometalated ruthenium complexes with N-heterocyclic carbenes (NHCs). In a two-step procedure, we synthesized complexes with the ge ...

American Chemical Society2017

Stereoselective synthesis of alkenes via base-metal-catalyzed addition reactions to alkynes and activation of hydrogen peroxide and carbon dioxide by iron complexes

Fedor Zhurkin

Alkene functionality can be found in the majority of natural products, drugs, catalysts and organic materials. Therefore, methods of C-C double bond formation constitute a cornerstone of organic synthesis. Selective formation of either (Z)- or (E)-isomer i ...

EPFL2017

Scanning tunneling microscopy on large bio-molecular systems on surfaces

Sebastian Koslowski

The ever growing demand for the development of new technologies and materials has led to extensive studies inspired by biological functional complexes. Peptides with their outstanding ability to efficiently self-assemble can express a broad spectrum of int ...

EPFL2017

Electronic Phase Separation and Dramatic Inverse Band Renormalization in the Mixed-Valence Cuprate LiCu2O2

Helmuth Berger, Philippe Bugnon, Marco Grioni, Arnaud Magrez, Luca Moreschini, Simon Karl Moser, Gianmarco Gatti

We measured, by angle-resolved photoemission spectroscopy, the electronic structure of LiCu2O2, a mixed-valence cuprate where planes of Cu(I) (3d(10)) ions are sandwiched between layers containing one-dimensional edge-sharing Cu(II) (3d(9)) chains. We find ...

Amer Physical Soc2017

Biologically derived metal organic frameworks

Samantha Lynn Anderson, Kyriakos Stylianou

Metal organic frameworks (MOFs) are extended structures composed of a network of organic ligands and metal ions or clusters connected to each other via coordination bonds. The numerous choices of organic ligands and metal coordination geometries have led t ...

Elsevier2017

Synthesis, structural determination, theoretical studies and catalytic activity of Mn(II) complex of N-isonicotinyl phosphoric triamide ligand

Kurt Schenk, Farzaneh Fadaei Tirani

synthesized and characterized by H-1, C-13, P-31 NMR and IR spectroscopies. The reaction of MnCl2 center dot 4H(2)O with L led to the formation of a new 3D system {MnL2Cl2}(n)center dot 34CH(3)OH (C-1). X-ray crystallographic data revealed that the ligand ...

Elsevier Science Sa2015