Publications related to New Zn(II) complexes with N2S2 Schiff base ligands. Experimental and theoretical studies of the role of Zn(II) in disulfide thiolate-exchange

Beyond the coupled distortion model: structural analysis of the single domain cupredoxin AcoP, a green mononuclear copper centre with original features

Cupredoxins are widely occurring copper-binding proteins with a typical Greek-key beta barrel fold. They are generally described as electron carriers that rely on a T1 copper centre coordinated by four ligands provided by the folded polypeptide. The discov ...

Royal Soc Chemistry2024

Ru(II)-Arene Complexes of Curcumin and Bisdesmethoxycurcumin Metabolites

Paul Joseph Dyson, Farzaneh Fadaei Tirani, Mouna Hadiji

Curcuminoids and their complexes continue to attract attention in medicinal chemistry, but little attention has been given to their metabolic derivatives. Here, the first examples of (arene)Ru(II) complexes with curcuminoid metabolites, tetrahydrocurcumin ...

Amer Chemical Soc2024

How Reproducible is the Synthesis of Zr-Porphyrin Metal-Organic Frameworks? An Interlaboratory Study

Jocelyn Richard Roth, Wendy Lee Queen, Rawan Al Natour

Metal-organic frameworks (MOFs) are a rapidly growing class of materials that offer great promise in various applications. However, the synthesis remains challenging: for example, a range of crystal structures can often be accessed from the same building b ...

Wiley-V C H Verlag Gmbh2024

Electronic structure and lattice dynamics of 1T-VSe2:Origin of the three-dimensional charge density wave

Ji Dai, Lorenzo Monacelli

To characterize in detail the charge density wave (CDW) transition of 1T-VSe2, its electronic structure and lattice dynamics are comprehensively studied by means of x-ray diffraction, muon spectroscopy, angle resolved photoemission (ARPES), diffuse and ine ...

Amer Physical Soc2024

Palladium-based supramolecular assemblies: from complex structures to water-soluble anion-receptors

Sylvain Alexandre Marie Sudan

The combination of palladium salts and bipyridyl ligands can lead to the formation of a large variety of coordination complexes, with different shapes and sizes, displaying a very versatile host-guest chemistry. Increasing their structural complexity remai ...

EPFL2024

Molecular imine cages with π-basic Au3(pyrazolate) faces

Kay Severin, Rosario Scopelliti, Farzaneh Fadaei Tirani, Noga Eren

One tetrahedral and two trigonal prismatic cages with π-basic Au3(pyrazolate)3 faces were obtained by connection of pre-formed gold complexes via dynamic covalent imine chemistry. The parallel arrangement of the Au3(pyrazolate)3 complexes in the prismatic ...

2024

Microstructure - Electrochemical Surface Reactivity Relationship of Electrochemically Grown Manganese Oxides Films

Roberto Cestaro

This Thesis provides a comprehensive and correlative investigation of the microstructure, chemical state, and electrochemical reactivity of manganese oxide (MnOx) films, aiming to gain a deeper understanding of the deposition and dissolution mechanism of M ...

EPFL2024

The rule of four: anomalous distributions in the stoichiometries of inorganic compounds

Nicola Marzari, Carl Simon Adorf, Marnik Bercx, Elena Gazzarrini

Why are materials with specific characteristics more abundant than others? This is a fundamental question in materials science and one that is traditionally difficult to tackle, given the vastness of compositional and configurational space. We highlight he ...

Nature Portfolio2024

Well-Defined Ti Surface Sites in Ziegler-Natta Pre-Catalysts from 47/49Ti Solid-State Nuclear Magnetic Resonance Spectroscopy

Pierrick Berruyer

Treatment of Ziegler-Natta (ZN) catalysts with BCl3 improves their activity by increasing the number of active sites. Here we show how Ti-47/49 solid-state nuclear magnetic resonance (NMR) spectroscopy enables us to understand the electronic structure of t ...

Amer Chemical Soc2024

NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning

Manuel Cordova

Structure determination of materials is key to understanding their physical properties. While single-crystal X-ray diffraction is the gold standard for structures displaying long-range order, many materials of interest are polycrystalline and/or disordered ...

EPFL2023

Murunskite - a new class of functional material

Davor Tolj

The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

EPFL2023

Pressure-freezing of dodecane: exploring the crystal structures, formation kinetics and phase diagrams for colossal barocaloric effects in n-alkanes

Tomasz Poreba

Barocaloric (BC) materials provide cheaper and more energy efficient alternatives to traditional refrigerants. Some liquid alkanes were recently shown to exhibit a colossal BC effect, matching the entropy changes in commercial vapour-liquid refrigerants. D ...

Royal Soc Chemistry2023

Melting pseudosymmetry and thermal expansion in 3-benzoylpropionic acid

Tomasz Poreba

The thermal behavior of 3-benzoylpropionic acid (BPA) was investigated using single-crystal and synchrotron powder X-diffraction, as well as differential scanning calorimetry analysis. The study revealed the existence of two subtly distinct structures of B ...

ROYAL SOC CHEMISTRY2023

Synthesis and Reactivity of an Anionic Diazoolefin

Kay Severin, Rosario Scopelliti, Farzaneh Fadaei Tirani, Zhaowen Dong, Bastiaan Kooij

Bent (hetero)allenes such as carbodicarbenes and carbodiphosphoranes can act as neutral C-donor ligands, and diverse applications in coordination chemistry have been reported. N-Heterocyclic diazoolefins are heterocumulenes, which can function in a similar ...

Wiley-VCH Verlag GmbH2023

Chemical Shift-Dependent Interaction Maps in Molecular Solids

Manuel Cordova, David Lyndon Emsley

Structure determinationof molecular solids through NMR crystallographyrelies on the generation of a comprehensive set of candidate crystalstructures and on the comparison of chemical shifts computed for thosecandidates with experimental values. Exploring t ...

AMER CHEMICAL SOC2023

Steric and Electronic Effects Responsible for N,O- or N,N-Chelating Coordination of Pyrazolones Containing a Pyridine Ring in Ruthenium Arene Systems

Paul Joseph Dyson, Farzaneh Fadaei Tirani, Mouna Hadiji

Structural and electronic factors are crucial to rationalizethedifferent N,O or N,N chelating coordination of pyrazolones containinga pyridine ring. The reactivity of proligand 3-phenyl-1-(pyridin-2-yl)-5-pyrazolone(HLpy,ph) with the (arene)Ru(II) fragment ...

AMER CHEMICAL SOC2023

Anomalous Hall effect and magnetic structure of the topological semimetal (Mn0.78Fe0.22)3Ge

Jan Persson, Jian Rui Soh

Me3+8Ge, being a Weyl semimetal, shows a large anomalous Hall effect (AHE), which decreases slowly with an increase in 8 from 0.1 to 0.4. However, AHE in this compound remains significantly large in the whole range of 8 because of the robust nature of the ...

AMER PHYSICAL SOC2023

A data-driven interpretation of the stability of organic molecular crystals

Michele Ceriotti, Edgar Albert Engel, Maria Pakhnova

Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A particularly active and fr ...

ROYAL SOC CHEMISTRY2023

Controlling the crystal structure of succinic acid via microfluidic spray-drying

Aysu Ceren Okur, Esther Amstad

Many properties of materials, including their dissolution kinetics, hardness, and optical appearance, depend on their structure. Unfortunately, it is often difficult to control the structure of low molecular weight organic compounds that have a high propen ...

ROYAL SOC CHEMISTRY2023

Impact of Annealing on ZrO2 Nanotubes for Photocatalytic Application

Sami Rtimi

This work aims to study the structural, optical, and photocatalytic properties of ZrO2 nanotubes (NTs) that have been synthesized using the electrochemical anodization method. The structural and morphological characteristics of unannealed and annealed (400 ...

MDPI2023