A quantum chemical investigation was carried out to study the properties of intermolecular F•••F, Br•••Br and Br•••O interactions in crystalline 1-bromo-2,3,5,6-tetrafluoro-nitrobenzene (BFNB). This system was selected to mimic the halogen-halogen as well as halogen bonding interactions found within crystal structures as well as within biological systems. We found that fluorine atoms have weak ...

The palladium-catalyzed oxidation of glucopyranosides has been investigated using relativistic density functional theory (DFT) at ZORA-BLYP-D3(BJ)/TZ2P. complete Gibbs free energy profiles for the secondary hydroxy groups C2, C3, and C4 were computed methyl beta-glucoside carba-beta-glucoside. Both computations experiments on carba-glucosides demonstrate crucial role ring oxygen in C3 regiosele...

We have analyzed the structure and bonding of gas-phase Cl-X and [HCl-X](+) complexes for X(+)= H(+), CH3 (+), Li(+), and Na(+), using relativistic density functional theory (DFT). We wish to establish a quantitative trend in affinities of the anionic and neutral Lewis bases Cl(-) and HCl for the various cations. The Cl-X bond becomes longer and weaker along X(+) = H(+), CH3 (+), Li(+), and Na(...

Ruthenium nitrosyl complexes have received considerable attention due to the fact that they are able to store, transfer and release NO in a controlled manner. It is well-known that the NO reactivity of ruthenium nitrosyl complexes can be modulated with the judicious choice of equatorial and axial ligands. In this piece of research we elucidate the nature of the Ru-NO and Ru-NO2 bonding in a cis...

OBJECTIVES To provide an in-depth analysis of seven well-reported studies that examined electrodermal activity (EDA) at acupuncture points with regard to three commonly held tenets of acupuncture: (1) EDA at pathology-related acupuncture points is distinguishable from non-pathology-related acupuncture points; (2) EDA at acupuncture points can assist in diagnosing and monitoring therapeutic prog...

Bullet residue and primer particles were analyzed by scanning electron microscopy with energy dispersive analysis (SEM-EDA) and by flame and flameless atomic absorption spectrophotometry (AAS). The residue and particles were on cloth targets around entrance holes produced by bullets fired at distances of 10 to 200 m. Primer particles and their chemical constituents were almost always detected b...

Here we show effect of the polyamine polymer chain length to BET isotherms. According to IUPAC classification [1], all three polymers are fitting type 1 physical adsorption isotherm with H3 hysteresis (except for EDA having H2 hysteresis). Moreover, TG and TGA analysis of polymers triazine-ethylenediamine (EDA) and triazine-triethylenetetramine (TETA) are provided. Due to the similarities of th...

Decomposition-based algorithms for multi-objective optimization problems have increased in popularity in the past decade. Although their convergence to the Pareto optimal front (PF) is in several instances superior to that of Pareto-based algorithms, the problem of selecting a way to distribute or guide these solutions in a high-dimensional space has not been explored. In this work, we introduc...