Synthesis, Crystal Structure, Antibacterial Activities and Theoretical Computation of 3-(2-Hydroxybenzly)-4-(4-isopropylbenzyl- ideneamino)-(1H)-1,2,4-triazole-5-thione

The title compound C18H18N4OS has been synthesized by the reaction of 3-（2-hydroxy- benzyl）-4-amino-（1H）-1,2,4-triazole-5-thione with 4-isopropylbenzaldehyde in ethanol and characterized by IR, ^1H NMR spectra and elemental analysis. Its structure was determined by X-ray diffraction analysis. The crystal belongs to monoclinic, space group P21/c with a = 11.605（2）, b = 7.401（1）, c = 20.339（2） A, β= 103.05（2）°, V= 1701.8（4） A^3, Z = 4, Mr = 338.42,μ = 0.202 mm^-1, Dc = 1.321 g/cm^3 and F（000） = 712. The structure was solved by direct methods and refined to R = 0.0428 and wR = 0.1069. Due to the intramolecular O-H…N hydrogen bond and π-π stacking interactions between the benzene （C（1）～C（6）） and triazole rings, the two planes are essentially coplanar. Their biological activities have been measured, showing this type of compound has certain antibacterial activity for Staphylococous aureus and Bacillus subtilis. Based on the quantum chemistry calculation at the RHF/6-31G level, the frontier orbitals and electrostatic potential of the title compound were also discussed.

Designing All‑Solid‑State Batteries by Theoretical Computation:A Review

All-solid-state batteries(ASSBs)with solid-state electrolytes and lithium-metal anodes have been regarded as a promis-ing battery technology to alleviate range anxiety and address safety issues due to their high energy density and high safety.Understanding the fundamental physical and chemical science of ASSBs is of great importance to battery development.To confirm and supplement experimental study,theoretical computation provides a powerful approach to probe the thermody-namic and kinetic behavior of battery materials and their interfaces,resulting in the design of better batteries.In this review,we assess recent progress in the theoretical computations of solid electrolytes and the interfaces between the electrodes and electrolytes of ASSBs.We review the role of theoretical computation in studying the following:ion transport mechanisms,grain boundaries,phase stability,chemical and electrochemical stability,mechanical properties,design strategies and high-throughput screening of inorganic solid electrolytes,mechanical stability,space-charge layers,interface buffer layers and dendrite growth at electrode/electrolyte interfaces.Finally,we provide perspectives on the shortcomings,challenges and opportunities of theoretical computation in regard to ASSBs.

THE EXPERIMENTAL RESULTS OF 2-D FREE SHEAR TURBULENT FLOWS AND THE COMPARISON WITH THE THEORETICAL COMPUTATION

An extensive set of measurements in 2-D turbulent mixing layer, wake and jet flow by the hot-wire technique and data sampling are presented. The measured quantities, i. e. the mean velocity, the turbulence intensity, the Reynolds stress and higher-order correlations of the fluctuating velocity in the self-preserving region of the above free shear flows are compared with the computational results based on Zhou's theory for the shear turbulence of in- compressible fluid. The experimental and computational results are in good agreement.

Efficient nitrite-to-ammonia electroreduction over Zr-Ni frustrated Lewis acid-base pairs

Electrochemical NO_(2)~--to-NH_(3) conversion(NO_(2)RR) offers a green route to NH_(3) electrosynthesis, while developing efficient NO_(2)RR catalysis systems at high current densities remains a grand challenge. Herein, we report an efficient Zr-NiO catalyst with atomically dispersed Zr-dopants incorporated in NiO lattice, delivering the exceptional NO_(2)RR performance with industriallevel current density(>0.2 A cm^(-2)). In situ spectroscopic measurements and theoretical simulations reveal the construction of ZrNi frustrated Lewis acid-base pairs(FLPs) on Zr-Ni O, which can substantially increase the number of absorbed nitrite(NO_(2)~-),promote the activation and protonation of NO_(2)~- and concurrently hamper the H coverage, boosting the activity and selectivity of Zr-NiO towards the NO_(2)RR. Remarkably, Zr-NiO exhibits the exceptional performance in a flow cell with high Faradaic efficiency for NH_(3) of 94.0% and NH_(3)yield rate of 1,394.1 μmol h^(-1)cm^(-2) at an industrial-level current density of 228.2 m A cm^(-2),placing it among the best NO_(2)RR electrocatalysts for NH_(3) production.

Single-atom Co alloyed Ru for electrocatalytic nitrite reduction to ammonia

Electrochemical converting NO_(2)^(-)into NH_(3)(NO_(2)RR)holds an enormous prospect to attain efficient NH_(3) electrosynthesis and polluted NO_(2)^(-)mitigation.Herein,we report single-atom Co alloyed Ru(Co_(1)Ru)as an efficient and durable NO_(2)RR catalyst.Extensive experimental and theoretical investigations reveal that single-atom Co alloying of Ru enables the construction of Co_(1)-Ru heteronuclear active sites to synergistically promote NO_(2)^(-)activation/hydrogenation while suppressing the competitive H_(2) evolution,rendering the greatly enhanced activity and selectivity of Co_(1)Ru towards the NO_(2)RR.Consequently,Co_(1)Ru assembled within a flow cell exhibits an impressive NH_(3) yield rate of 2379.2μmol·h^(-1)·cm^(-2) with an NH_(3)-Faradaic efficiency of 92%at a high current density of 415.9 mA·cm^(-2),which is among the highest NO_(2)RR performances reported to date.

Structural landscape on a series of rhein:Berberine cocrystal salt solvates:The formation,dissolution elucidation from experimental and theoretical investigations

The specific crystalline form of a compound remarkably affects its physicochemical properties.Therefore,a detailed analysis of the structural features and intermolecular interactions of a multi-component crystal is feasible to understand the relationships among the structure,physicochemical properties and the formation mechanism.In the present study,three novel cocrystal salt solvates of rhein and berberine were reported for the first time.Various solid characterizations and theoretical computations based on density functional theory(DFT)were carried out to demonstrate the intermolecular interactions.The theoretical computation shows that the strongest interaction existed between berberine cation and rhein anion,and the electrostatic interaction play a dominant role.However,no salt bond was observed between them.Further intrinsic dissolution rate analysis in water shows that the monohydrate exhibits 17 times enhancement in comparison with rhein.The rhein and berberine combined in ionic state in cocrystal salt is the main reason for the solubility improvement.This paper suggests that the interactions between the different components can be visualized and qualitatively and quantitatively analyzed by theoretical computation,which is helpful to understand the relationship between stereochemical structure and physicochemical properties of multi-component complex.

Advanced characterizations and measurements for sodium-ion batteries with NASICON-type cathode materials

NASICON (Na superionic conductor)-type cathode materials for sodium-ion batteries (SIBs) have attractedextensive attention due to their mechanically robust three-dimensional (3D) framework, which has sufficient openchannels for fast Na^(+) transportation. However, they usually suffer from inferior electronic conductivity and lowcapacity, which severely limit their practical applications. To solve these issues, we need to deeply understand thestructural evolution, redox mechanisms, and electrode/electrolyte interface reactions during cycling. Recently,rapid developments in synchrotron X-ray techniques, neutron-based resources, magnetic resonance, as well asoptical and electron microscopy have brought numerous opportunities to gain deep insights into the Na-storagebehaviors of NASICON cathodes. In this review, we summarize the detection principles of advanced characterization techniques used with typical NASICON-structured cathode materials for SIBs. The special focus is on bothoperando and ex situ techniques, which help to investigate the relationships among phase, composition, andvalence variations within electrochemical responses. Fresh electrochemical measurements and theoretical computations are also included to reveal the kinetics and energy-storage mechanisms of electrodes upon charge/discharge. Finally, we describe potential new developments in NASICON-cathodes with optimized SIB systems,foreseeing a bright future for them, achievable through the rational application of advanced diagnostic methods.