Abstract Birch bark tar, an organic material frequently encountered during archaeological excavations, has been identified from its lipid composition on the cracks of a ceramic dated to the late Neolithic. Lipids of this black substance were dominated by a characteristic triterpenoid assemblage of…
Abstract Mononuclear chromium(III) complexes of formula mer-[CrIIICl3(pz*H)3] (pz*H = pyrazole (pzH), and substituted pyrazoles: 3-Me-pzH, 4-Me-pzH, 4-Cl-pzH, 4-Br-pzH, 4-I-pzH) and trans-[CrIIICl2(pzH)4]Cl were synthesized from reactions of CrCl3 hydrate and pyrazole ligands and…
Regarding the article “Polyanisotropic magnetoelectric coupling in an electrically controlled molecular spin qubit” recently published in JACS, the Institute of Chemistry is pleased to inform you that the POMAM group's artwork has also been selected to appear on the front cover of JACS, Volume 141,…
Abstract MHC class II receptors carry important function in adaptive immunity and their malfunctioning is associated with diabetes type I, chronic inflammatory diseases and other autoimmune diseases. The protein assembles from the DQ alpha-1 and DQ beta-1 subunits where the transmembrane domains…
Abstract The major histocompatibility complex class II (MHC II) membrane proteins are key players in the adaptive immune response. An aberrant function of these molecules is associated with a large number of autoimmune diseases such as diabetes type I and chronic inflammatory diseases. The MHC…
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…
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