Abstract A reformulation of site-occupation embedding theory (SOET) in terms of Green's functions is presented. Referred to as site-occupation Green's-function embedding theory (SOGET), this extension of density-functional theory for model Hamiltonians shares many features with dynamical…
Abstract A series of new Pd–PEPPSI complexes containing imidazolylidene ligands with a mixed 9-alkyl-9- fluorenyl/aryl N,N'-substitution pattern have been synthesised. Single crystal X-ray diffraction studies were carried out for four complexes, which revealed that the N-heterocyclic carbene…
Abstract The association of hydrophobic cavities with porphyrin derivatives has been used to mimic hemoprotein structures. The most employed cavity in this field is the β-cyclodextrin (β-CD) and scaffolds combining β-CDs and porphyrins are expected to inspire the combination of porphyrins and…
Abstract Three new cis‐diquinoxaline spanned cavitands were successfully synthesized. These cis‐diphosphinated derivatives were applied in homogeneous gold‐catalyzed dimerization and hydration of alkynes as well as rhodium‐catalyzed styrene hydroformylation. The results were ranked with those…
Abstract A unique, covalently constructed capsular catalyst obtained by reaction of [Ni(η5‐C5H5)(1,5‐cyclooctadiene)] BF4 with the double‐calixarene‐derived diphosphine 1,3‐bis(5‐diphenylphosphino‐25,26,27,28‐tetrapropoxycalix[4]aren‐17‐yl)benzene (1) has been shown to polymerise butadiene at a…
Abstract Metalloenzymes use earth-abundant non-noble metals to perform high‐fidelity transformations in the biological world. To ensure chemical efficiency, metalloenzymes have acquired evolutionary reactivity‐enhancing tools. Among these, the entatic state model states that a strong steric…
Abstract Metalloenzymes are nature's own catalysts and offer as such endless inspirational source for the chemists seeking selectivity in transformations. Metalloenzymes involved in oxidoreduction processes have specific subunits dedicated to electron and proton transfer, and these so‐called redox…
Abstract Flowers are essential but vulnerable plant organs, exposed to pollinators and florivores, yet surprisingly, flower chemical defenses were rarely investigated. We show here that two clustered terpene synthase and cytochrome P450 encoding genes (TPS11 and CYP706A3) on chromosome 5 of…
Abstract Micellar solutions of cetyltrimethylammonium bromide (CTAB) surfactant allow the spirocyclization of keto‐ynamides in an aqueous medium without recourse to transition‐metal catalysis, enabling access in water to naturally‐occurring aza‐spiro compounds with potential in drug discovery. The…
Abstract Reversible turn-on fluorescent sensors of Cu(II) are of high interest for biological studies. We re-investigate a reported sensor, showing that turn-on occurs via irreversible Cu(II)-induced sensor oxidation only in the presence of acetonitrile. This prevents its application in biological…
Abstract The CMD/AMLA mechanisms of cyclopalladation and the parent fictitious but challenging cyclonickelation of N,N-dimethylbenzylamine have been investigated by joint DFT-D and DLPNO-CCSD(T) methods assisted by QTAIM-based noncovalent interaction plots (NCI plots) and interacting quantum atoms…
Abstract Spectral broadenings due to Dzyaloshinskii–Moriya interactions (DMI) were assessed with respect to the decoherence they induce through increased spin–spin interactions, as the role of DMI in developing magnetoelectric spin-chirality qubits is gaining recognition. The structurally related…
Abstract Two new trimetallic Cr‐Pd hemichelates containing a fluorenyl moiety and two trans arene‐bound Cr(CO)3 moieties were synthesized and fully characterized. Their molecular structures obtained by X‐ray diffraction analysis do not show major differences – in interatomic bond lengths within…
Abstract : Nanostructures were built at the solid/liquid interface by self-assembly and/or coordination bonds. Metalloporphyrins bearing two external coordination sites and long alkyl chains allowed the self-assembly of the compounds on highly oriented pyrolitic graphite. After addition of a metal…
Abstract Despite the advantages of photodynamic therapy (PDT) over chemotherapy or radiotherapy such as low side effects, lack of treatment resistance and spatial selectivity inherent to light activation of the drug, several limitations especially related to the photosensitiser (PS) prevent PDT…
Abstract Gold(I) complexes containing monodentate PIII ligands built upon methylated α-cyclodextrins have been synthesized and assessed in the cycloisomerization of 1,6-enynes, two of the reactions studied involving prochiral substrates. Their performance was compared with that of previously…
Abstract Copper(II) forms well-known and stable complexes with peptides having histidine at position 2 (Xxx-His) or 3 (Xxx-Zzz-His). Their properties differ considerably due to the histidine positioning. Here we report that in the hybrid motif Xxx-His-His, the Cu(II)-complexes can be switched…
Abstract It was shown that His3 of human copper transporter 1 (hCtr1) prompts the ATCUN-like Cu(II) coordination for model peptides of the hCtr1 N-terminus. Its high Cu(II) affinity is a potential driving force for the transfer of Cu(II) from extracellular Cu(II) carriers to hCtr1. Having a…
Résumé Les propriétés magnétiques des matériaux sont exploitées dans de nombreuses applications : des plus classiques, composants électromécaniques, enregistrement magnétique, aux plus élaborées et futuristes, comme la réfrigération magnétique ou l'électronique de spin. Cet article introduit a…
Abstract Two trinuclear CuII pyrazolato complexes with a Cu3(μ3-E)-core (E = O2– or OH–) and terminal nitrite ligands in two coordination modes were characterized crystallographically, spectroscopically, and electrochemically. One-electron oxidation of the μ3-O species produces a delocalized,…
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