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The liquid structures of short straight chain aliphatic carboxylic acids (C1-C6) and halogenated acetic acids (trifluoro and trichloro) are analyzed with molecular dynamics simulations, three-dimensional reference interaction site model, and density functional theory calculations. The neat acids are found to exist in multimeric ordered form consisting of both open chain and cyclic oligomers. Introduction of water breaks the hydrogen bonding networks between adjacent acetic acid molecules by inserting water as a bridging molecule. The electronic structure calculations confirm the formation of chain and ring type structures in the liquid state.

The ternary Tb2–x Nd x Zn17–y Ni y (x = 0.5, y = 4.83) disordered phase belongs to the structural family based on the rhombohedral Th2Zn17 structure type. The structure is maximally disordered since all the sites are occupied by statistical mixtures of atoms. The Tb/Nd mixture of atoms occupies the 6c site (site symmetry 3m). The statistical mixtures Ni/Zn consisting of more Ni atoms are located in the 6c and 9d (symmetry .2/m) sites. In the following 18f (site symmetry .2) and 18h (site symmetry .m) sites are located Zn/Ni statistical mixtures which consist of more Zn atoms. Zn/Ni atoms form three-dimensional networks with hexagonal channels that fill statistical mixtures of Tb/Nd and Ni/Zn. The Tb2–x Nd x Zn17–y Ni y compound belongs to the family of intermetallic phases capable of absorbing hydrogen. In the structure, there are three types of voids, namely, 9e (site symmetry .2/m), 3b (site symmetry \overline{3}m) and 36i (site symmetry 1), in which hydrogen can be inserted, and the maximum total absorption capacity can reach 1.21 wt% H2. Electrochemical hydrogenation shows that the phase absorbs 1.03% of H2, which indicates partial filling of the voids with H atoms.

N-[(4-Fluorophenyl)sulfanyl]phthalimide (C14H8FNO2S, FP) was synthesized and characterized using X-ray crystallography. It was then investigated via quantum chemical analysis using the density functional theory (DFT) approach, as well as spectrochemically using FT–IR and 1H and 13C NMR spectroscopy, and elemental analysis. The observed and stimulated spectra are in very good agreement for the DFT method. The in vitro antimicrobial activity of FP against three Gram-positive bacteria, three Gram-negative bacteria and two fungi were determined using the serial dilution method, and FP showed the highest antibacterial activity against E. coli, with a MIC of 128 µg ml−1. Druglikeness, ADME (absorption, distribution, metabolism and excretion) and toxicology studies were carried out to theoretically examine the drug properties of FP.

We report here on the status of research on halogen bonds and other σ-hole interactions involving p-block elements in Lewis acidic roles, such as chalcogen bonds, pnictogen bonds and tetrel bonds. A brief overview of the available literature in this area is provided via a survey of the many review articles that address this field. Our focus has been to collect together most review articles published since 2013 to provide an easy entry into the extensive literature in this area. A snapshot of current research in the area is provided by an introduction to the virtual special issue compiled in this journal, comprising 11 articles and entitled `Halogen, chalcogen, pnictogen and tetrel bonds: structural chemistry and beyond.'

Human dopamine transporter gene (SLC6A3) is one of the neurotransmission genes that plays an important role in controlling the behavior and psychological reactions toward various physical activities. The aim of the present study is to evaluate the associations between SLC6A3 3’-UTR VNTR (3’VNTR) genotypes and eight personality traits in Egyptian athletes. One hundred athletes (50 males and 50 females) and one hundred non-athletes participated in this investigation either in individual or team games. The Freiburg Personality inventory-Revised questionnaire was applied to athletes to evaluate personality traits according to the scale, at a scheduled time, using descriptive analysis. Genotyping for SLC6A3 3’-UTR VNTR polymorphism in athletes was realized to detect the different genotypes by PCR amplifications using desired primers. Three different genotypes of the 3’VNTR polymorphism; namely (9/9), (9/10), (10/10) were identified. The 9/10 and 10/10 genotypes of SLC6A3 gene were significantly higher in players than those in the control group. There were no statistically significant differences in personality traits values among males and females. The Cronbach’s alpha stability coefficient for four items is higher than 0.7 suggesting that these items (Neuroticism, Aggressiveness, Depression and Excitability) have a good reliability and support the used personality dimensions for this investigation. Our findings revealed a significant association between the genotypes of 3’VNTR and the personality traits in Egyptian athletes. These data shed light on the role of SLC6A3 gene in athletes’ behavioral performance and could serve as the basis for further characterization in the large number of Egyptian athletes.

High-entropy alloys (HEAs) have ample space for composition design, so finding an ideal hydrogen storage material is a great challenge. This work used the atomic radius difference, valence electron concentration, entropy, enthalpy, and new design parameters to develop a new-type alloy with a BCC structure. The V35Ti25Cr20Fe10Mn10 alloy was selected by semi-empirical formula calculation, subsequently, the alloy was successfully synthesized by mechanical alloying, and hydrogen storage properties were evaluated. The activated sample shows an excellent kinetic performance of hydrogen absorption, but its maximum hydrogen storage capacity is only about 0.34 wt.%. The results of the PCI test show that the hydrogen absorption way may be composed of the H-solid solution in the alloy and the formation of a few hydrides, which determines the hydrogen storage capacity. Significantly, the design method reported in this paper can meet the composition design of most HEAs, which has a broad application prospect.