This study has focused on the structure, bonding, and reactivity analysis of closo-borate anions [B_nH_n]²⁻ (n = 5–12). Several descriptors of B–H interactions have been calculated. It has been found that the values of electron density and total energy at bond critical point are the most useful descriptors for investigation of B–H interactions. Using results from the descriptor analysis, one may conclude that orbital interactions in [B_nH_n]²⁻ increase with increasing the boron cluster size. Several approaches to estimate atomic charges have been applied. Boron atoms in apical positions have more negative values of atomic charges as compared with atoms from equatorial positions. The mean values of boron and hydrogen atomic charges tend to be more positive with the increasing of boron cluster size. Global and local reactivity descriptors using conceptual density functional theory (DFT) theory have been calculated. Based on this theory, the closo-borate anions [B_nH_n]²⁻ (n = 5–9) can be considered strong and moderate electrophiles, while the closo-borate anions [B_nH_n]²⁻ (n = 10–12) can be considered marginal electrophiles. Fukui functions for electrophilic attack have been calculated. Fukui functions correlate well with atomic charges of the closo-borate anions. Boron atoms in apical positions have the most positive values of Fukui functions.

A computational elucidation of the mechanism of R–X oxidative addition to Pd nanoparticles revealed high activity at the edges of nanoparticles and identified key intermediates before and after oxidative addition.

Many practically relevant inorganic solution systems have complex compositions with tens or hundreds of distinct species. Here, we present an approach to analyzing ESI-MS spectra combining a set of scripts for peak assignment and a quantum chemical methodology for the determination of the structure of selected ions. We selected solutions of CuCl, PdCl₂, and the CuCl–PdCl₂ mixture as models of popular precatalysts in cross-coupling reactions and the Wacker process that can form “cocktail”-type systems. The spectra exhibited a great number of signals of mono- and bimetallic oligomeric chloride subnanoclusters. Few oligometallic ions had core–shell structures, according to the computations; the structure of most ions was completely unsymmetric, with bridging Cl⁻ ligands supporting the oligomeric structures. Born-Oppenheimer molecular dynamics showed that some ions were structurally flexible under the selected conditions. Many considered ions exhibited rich configurational and conformational isomerism. The activation (polarization) of the N₂ molecule (from the drying gas used during electrospray ionization) by some ions was determined by the analysis of electron density distributions. For the first time, we describe a flexible approach for semiautomatic analysis of highly complex mass-spectra of organometallic systems in solution with the possibility of revealing molecular structures.

The adoption of silicon-graphite composites as anode materials for the next generation of lithium-ion batteries with enhanced specific capacity requires complex technological efforts in order to mitigate the problem of the quick performance fading of electrodes due to the mechanical degradation of materials. The matter is currently being addressed in terms of electrolyte components, polymer binders, materials structure and morphology itself, as well as current collector design, which differ greatly in cost and scalability. The present work describes the efficacy of Cu foil perforation—a simple, low-cost, and easily scalable approach—as a means of Si/C composite anode performance stabilization during extensive charge-discharge cycling. The NMC||Si/C pouch-type full cells demonstrated over 90% of initial capacity retention after 100 charge-discharge cycles in the case of a 250 µm perforated Cu foil used as a current collector, compared to only 60% capacity left in the same conditions for plain Cu foil as an anode. The obtained result is related to the prevention of anode material delamination off the foil surface as a result of silicon expansion and contraction, which is achieved through the formation inter-penetrating metal-composite structure and the presence of “stitches”, connecting and holding both sides of the electrode tightly attached to the current collector.

Among a series of perylenylethynyluracil photosensitizers, higher antiviral activity is associated with more hydrophilic substituents and localization of the whole conjugated chromophore into the sub-interface zone of the lipid bilayer.