Abstract The thermochemistry of the aminolysis of three methoxy Fischer carbenes, pentacarbonyl(phenylmethoxyalkylidene)chromium(0), tungsten(0) and molybdenum(0), was studied experimentally and theoretically with three amines, namely benzylamine, aniline and 3-pyrroline. Enthalpies of reactions…
Abstract The tribological performances of engine oils have been shown to be enhanced by the synergistic interactions between Mo dithiocarbamates (Mo(DTC)2) with other additives, and notably Zn dithiophosphates (Zn(DTP)2). Being two key components in formulated lubricants, a detailed understanding…
Abstract The synthesis of a series of novel tetra-(benzo-24-crown-8)-phthalocyanines (Mg(II), Ni(II) and Co(II)) as well as a modified procedure for the free-base ligand and its Zn(II) and Cu(II) complexes are reported. The tendency of these phthalocyanines to undergo supramolecular cofacial…
Abstract Physical properties of magnetic nanostructures and devices strongly depend on the morphological characteristics of their various components. This is especially true and becomes particularly complex in hybrid nanostructures, where soft organic molecules are at the vicinity of ferromagnetic…
Abstract A bis‐acridinium cyclophane incorporating switchable acridinium moieties linked by a 3,5‐dipyridylanisole spacer was studied as a multi‐responsive host for polycyclic aromatic hydrocarbon guests. Complexation of perylene was shown to be the most effective and was characterized in…
Abstract Employing peptide-based models of copper transporter 1 (CTR1), we show that the trimeric arrangement of its N-terminus tunes its reactivity with Cu, promoting Cu(II) reduction and stabilizing Cu(I). Hence, the employed multimeric models of CTR1 provide an important contribution to studies…
Abstract Synergistic action in a bimetallic nanosized catalyst: A bimetallic catalyst consisting of a flexible molecular cage with two Co(III) porphyrins is investigated to convert CO2 and epoxides into cyclic carbonates. The preorganisation of the two metal centres in the hollow framework favours…
Regarding the article « Origin of ferromagnetism and magnetic anisotropy in a family of copper(II) triangles » recently published in Chemistry Eur. J., the Institute of Chemistry is pleased to inform you that the POMAM group's artwork has also been selected to feature on the cover of the last issue…
Abstract N-Acyliminium ions generated from enamidyl vinyl ketones provided cyclopentenoid-fused diazepines diastereoselectively using BF3·Et2O in one pot through a domino N-acyliminium ion trapping/Nazarov reaction, simultaneously generating three new stereogenic centers. The particular structural…
Abstract Here I present the theory of a new hybrid paramagnetic-ferrimagnetic SiC-YiG quantum sensor. It is designed to allow sub-nanoscale single external spin sensitivity optically detected pulsed electron electron double resonance spectroscopy, using an X band pulsed EPR spectrometer and an…
Abstract First experiments like optically detected (OD) electron paramagnetic resonance (ODMR), photoluminescence detected RABI oscillations, and optical pumping (OP) assisted pulsed EPR measurements of T2 and T1 of V2 spins in bulk SiC, which were previously demonstrated on various home build EPR…
Abstract The base-assisted cyclometalation of 2-phenylpyridine (2-phpyH) by Cp*Co(III) was holistically addressed both theoretically and experimentally. Combined DFT and DLPNO-CCSD(T) methods assisted by QTAIM-based noncovalent interactions plots (NCI plots), interacting quantum atoms (IQA), and…
Abstract To figure out the possible role of 1,1,1,3,3,3‐hexafluoropropan‐2‐ol (HFIP) as well as to provide reference thermochemical data in solution, the formation of Lewis acid‐base complexes between HFIP (Lewis acid) and a series of 8 different Lewis bases (3 sulfoxides, 3 Nsp2 pyridine…
Abstract Gould and Pittalis [Phys. Rev. Lett. 123, 016401 (2019)] recently revealed a density-driven (DD) correlation energy that is specific to many-electron ensembles and must be accounted for by approximations. We derive in this Letter a general and simpler expression in terms of the ensemble…
Abstract Gross--Oliveira--Kohn (GOK) ensemble density-functional theory (GOK-DFT) is a time-\textit{independent} extension of density-functional theory (DFT) which allows to compute excited-state energies via the derivatives of the ensemble energy with respect to the ensemble weights. Contrary to…
Abstract Elucidating the lipidome of Archaea is essential to understand their tolerance to extreme environmental conditions. Previous characterizations of the lipid composition of Pyrococcus species, a model genus of hyperthermophilic archaea belonging to the Thermococcales order, led to…
Abstract We report a local, weight-dependent correlation density-functional approximation that incorporates information about both ground and excited states in the context of density functional theory for ensembles (eDFT). This density-functional approximation for ensembles is specially designed…
Summary 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 strongly distorted…
Abstract Copper catalysis finds applications in various synthetic fields by utilizing the ability of copper to sustain mono- and bielectronic elementary steps. Further to the development of well-defined copper complexes with classical ligands such as phosphines and N-heterocyclic carbenes, a new…
Abstract Linalool is one of the most commonly used fragrance terpenes in consumer products. While pure linalool is considered as non-allergenic because it has a very low skin sensitization potential, its autoxidation on air leads to allylic hydroperoxides that have been shown to be major skin…
