Abstract Single-molecule junctions (SMJs) have been fabricated using layers generated by diazonium electroreduction. This process creates a C–Au covalent bond between the molecule and the electrode. Rigid oligomers of variable length, based on porphyrin derivatives in their free base or cobalt…
Abstract Quantum embedding based on the (one-electron-reduced) density matrix is revisited by means of the unitary Householder transformation. While being exact and equivalent to (but formally simpler than) density matrix embedding theory (DMET) in the noninteracting case, the resulting…
Summary Gold(I) catalysts enable the chemoselective addition of tailor-made N-sulfonylated azetidine derivatives onto alkynes, affording bicyclic vinyl-ammonium gold intermediates. Intramolecularly intercepted by an adequately positioned nucleophilic carbonate or ester function, these ammoniums…
Abstract Chalcogen bonding results from non-covalent interaction occurring between electrodeficient chalcogen atoms and Lewis bases. Among the chalcogens, tellurium is the strongest Lewis acid but Te-based compounds are scarcely used as organocatalyst. For the first time, telluronium cations…
Abstract The significance of molecules containing difluoromethyl groups is driven by their potential applications in pharmaceutical and agrochemical science. Methods for the incorporation of lightly fluorinated groups such as CF2H have been less well developed. Here we report the use of…
Abstract Cavity-shaped ligands offer unique opportunities for influencing the first sphere of coordination of metals because of their capacity to act as containers for metal centers and/or preorganization platforms. These unique properties are of particular importance in asymmetric metal catalysis…
Abstract A 16-line pattern has been theoretically predicted, but hitherto not reported, for the Electron Paramagnetic Resonance (EPR) spectrum of antiferromagnetically coupled CuII triangles experiencing isotropic exchange of isosceles magnetic symmetry. Now, the crystallization of such a…
Abstract The measurement of labile CuII in biological samples is fundamental for understanding Cu metabolism and has been emerging as a promising diagnostic marker for Cu-related pathologies such as Wilson's and Alzheimer's diseases. The use of fluorescent chelators may be useful to circumvent…
Tweet The IFM team proposes a novel mechanism of operation in a synthetic molecular muscle based on all-atom Molecular Dynamics and free energy calculations. Abstract The design of molecular architectures exhibiting functional motions is a promising area for disruptive technological…
Abstract Depending on the coordination, copper ions can have a very high activity in catalyzing the production of reactive oxygen species. Thus interest arose in increasing the activity of antimicrobial peptides (AMPs) by equipping them with a Cu-binding unit. Several examples, native and…
Abstract Copper (Cu) is an essential micronutrient for most organisms and serves mainly as a redox-active catalytic centre in enzymes cycling between Cu+ and Cu2+. Membrane transporters and shuttles are involved to bring and insert Cu into these enzymes and to control tightly the copper…
Abstract Spin triangles, that is, triangular complexes of half‐integer spins, are the oldest molecular nanomagnets (MNMs). Their magnetic properties have been studied long before molecular magnetism was delineated as a research field. This Review presents the history of their study, with…
Abstract Commercial 4,4′-bipyridine is a popular scaffold that is primarily employed as a linker in 3D self-assembled architectures such as metallo-organic frameworks or as a connector in 2D networks. The introduction of alkyl substituents on the bipyridine skeleton is instrumental when…
Abstract The introduction of nanoparticles (MNPs) at the surface of cationic poly-porphyrin films, obtained by electrostatic interaction between the bis-porphyrin copolymer and the Preyssler type polyoxometalate P5W30@MNPs, enhances the photocurrent (up to 2.5-3 times greater as a function of the…
Abstract Four hybrid polyoxometalate–porphyrin copolymer films were obtained by the electrooxidation of zinc-β-octaethylporphyrin (ZnOEP) or 5,15-ditolylporphyrin (H2T2P) in the presence of organosilyl functionalized Keggin-type POMs TBA3[PW11Si2O40C26H16N2] (abbreviated Py-PW11Si2-Py) and…
Abstract Two novel polyoxovanadate-iodoBodipy supramolecular assemblies, named as (2I-BDP-C6)2V6 and (2I-BDP-C6)3V10, were first synthesized by self-assembly of anionic hexavanadate and decavanadate with cationic iodoBodipy for photochemotherapy, respectively. The mechanisms for synergistic…
Abstract A new green synthetic route to tris[4‐(3,4‐ethylenedioxythiophene)phenyl]amine (TEPA) monomer has been developed and the molecular structure of TEPA has been determined by using single‐crystal XRD. Solution‐processable nanoporous poly{tris[4‐(3,4‐ethylenedioxythiophene)phenyl]amine}…
Abstract Iron-containing sludges (DW/Fe) were prepared by the electroflocculation of industrial printing and dyeing wastewater (DW). To investigate the formation process and the properties of the DW/Fe sludges and their application in anode materials in Li-ion batteries, the DW/Fe sludges were…
Abstract Nickel is a very abundant transition metal in the Earth's crust, and it finds numerous applications in electrochemical processes where metallic Ni or its oxides are thermodynamically stable, particularly in alkaline environments. This contribution addresses electrocatalytic properties of…
Summary Entropy is a key thermodynamic property governing most biomolecular processes, including binding. Nonetheless, quantification of the configurational entropy of a single molecule in solution remains a grand challenge. Here, we present an original approach for the calculation of absolute…
