April 2019 - 14 articles
The catalytic cycle of the oxygen-evolving complex (OEC) of photosystem II (PSII) comprises five intermediate states Si (i = 0–4), from the most reduced S0 state to the most oxidized S4, which spontaneously evolves dioxygen. The precise geometr...
Wilson disease is an inherited disorder caused by mutations in the ATP7B gene resulting in copper metabolism disturbances. As a consequence, copper accumulates in different organs with most common presentation in liver and brain. Chelating agents tha...
The pyridine-2,6-carboxylic esters pydicR2 with R = Me or Ph form the unprecedented mononuclear CuII complexes [Cu(pydicR2)Cl3]− in one-pot reactions starting from pyridine-2,6-carboxychloride pydicCl2, CuII chloride, and NEt3 in MeOH or PhOH s...
Density Functional Theory and Complete Active Space Self-Consistent Field (CASSCF) methodologies are used to explore the electronic structure of the cationic V–N clusters, [V4N4]+ and [V6N6]+, that have been identified in recent mass spectromet...
The lowest-energy isomer of C 2 Si 2 H 4 is determined by high-accuracy ab initio calculations to be the bridged four-membered ring 1,2-didehydro-1,3-disilabicyclo[1.1.0]butane (1), contrary to prior theoretical and experimental...
The electrochemical reduction of the complex [Fe2(CO)6{µ-(SCH2)2GeMe2}] (1) under N2 and CO is reported applying cyclic voltammetry. Reduction of complex 1 in CO saturated solutions prevents the possible release of CO from the dianion 12−...
The pyrochlore structure (A2B2O7) has been an object of consistent study by materials scientists largely due to the stability of the cubic lattice with respect to a wide variety of chemical species on the A or B sites. The criterion for stability und...
Polyiodide chemistry is among the first historically reported examples of supramolecular forces at work. To date, owing to the increasingly recognized role of halogen bonding and the incorporation of iodine-based components in several devices, it rem...
The intrinsic bonding nature of λ 3 -iodanes was investigated to determine where its hypervalent bonds fit along the spectrum between halogen bonding and covalent bonding. Density functional theory with an augmented Dunning valence trip...
Bimetallic structures of the general type [M2(µ-S)2] are omnipresent in nature, for biological function [M2(µ-S)2] sites interconvert between electronically distinct, but isostructural, forms. Different from structure-function relationshi...
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