Abstract Recent progress in the field of (time-independent) ensemble density-functional theory (DFT) for excited states are reviewed. Both Gross–Oliveira–Kohn (GOK) and N-centered ensemble formalisms, which are mathematically very similar and allow for an in-principle-exact description of neutral…
Summary We report the design of a unique bioinspired ligand merging redox-active catechol and flavin-related alloxazine substructures. Upon coordination with a Ni(II) salt, this hybrid ligand forms a trinuclear complex containing three NiII centers and three redox-active ligands. This air-stable…
Vous trouverez à l'adresse ci-dessous un numéro spécial des Comptes Rendus Chimie consacré au GDR MAPYRO avec plusieurs articles en accès libre des équipes LECPCS, LSAMM, CLAC (Institut de Chimie de Strasbourg, UMR 7177). You will find at the address below a special issue of the “Comptes Rendus…
Abstract Winning combo: Porphyrins and polyoxometalates can be combined into useful architectures for energy conversion, this minireview highlights the most successful strategies developed to date.
Abstract In an effort to determine the thermochemistry of established organometallic transformation, the well documented reaction of alkynes with a palladacycle was investigated by isothermal titration calorimetry (ITC). Although the mechanism of the insertion of unsaturated substrates into the…
Abstract FID-detected nutations of the antiferromagnetic crystal form of [Y(pc)2]˙ demonstrated that its radical spin can be coherently driven in its magnetically condensed undeuterated phase and at room temperature. Liquid-helium nutations revealed additional Rabi oscillations assigned to…
Abstract A dimeric Cu(II) complex [Cu(II)2L2(μ2-Cl)Cl] (1) built from an asymmetric tridentate ligand (2-(((2-aminocyclohexyl)imino)methyl)-4,6-di-tert-butylphenol) and weakly coordinating anions has been synthesized and structurally characterized. In dichloromethane solution, 1 exists in a…
Summary A series of porphyrin dimers have been prepared and characterized in order to form inclusion complexes with Lindqvist-type polyoxometallates. The synthesis of the porphyrin dimer has been optimized and can serve general purposes. The formation of inclusion complexes has been monitored using…
Abstract We built a broadband Electron Paramagnetic Resonance (EPR) spectrometer capable of field- and frequency sweep experiments under field-, microwave amplitude- and microwave frequency-modulation detection modes (HM, AM, and FM, respectively). The spectrometer is based on a coplanar waveguide…
Abstract : Recent reports have identified Cp*Co-based complexes to be powerful catalysts for aromatic C–H bond activation under oxidative conditions. However, little is known about the speciation of Cp*Co species during catalysis. We now show that key intermediates, Cp*CoIII metallacycles derived…
Abstract Silicon vacancy (VSi) color centers in bulk SiC are excellent electron spin qubits. However, most spin based quantum devices require shallow spin qubits, whose dynamics is often different from that of bulk ones. Here, we demonstrate (i) a new method for creating shallow VSi (V2) spin…
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…
