Solvent Phase Research Articles

Omnidirectional printing of elastic conductors for three-dimensional stretchable electronics

Three-dimensional printing could be used to create complex and multifunctional soft electronic devices. However, printing solid-state elastic conductors with three-dimensional geometries is challenging because the rheological properties of existing inks typically only allow for layer-wise deposition. Here we show that an emulsion system—consisting of a conductive elastomer composite, immiscible solvent and emulsifying solvent—can be used for the omnidirectional printing of elastic conductors. The viscoelastic properties of the composite provide structural integrity to the printed features—allowing freestanding, filamentary and out-of-plane three-dimensional geometries to be directly written—and pseudo-plastic and lubrication behaviours that provide printing stability and prevent nozzle clogging. Printed structures of the intrinsically stretchable conductor exhibit a minimum feature size less than 100 μm and stretchability of more than 150%. The vapourisation of the dispersed solvent phase in the emulsion results in the formation of microstructured, surface-localized conductive networks, which improve the electrical conductivity. To illustrate the capabilities of our approach, we create a skin-mountable temperature sensor with a matrix-type stretchable display based on omnidirectionally printed elastic interconnects. Freestanding, out-of-plane structures made of stretchable conductors can be printed using an emulsion-based ink that has the viscoelasticity to be extruded into three-dimensional geometries and supporting its own shape.

Solvent effect on molecular, electronic parameters, topological analysis and Fukui function evaluation with biological studies of imidazo [1, 2-a] pyridine-8-carboxylic acid

Imidazo [1, 2-a] pyridine-8-carboxylic acid, an aromatic molecule, was examined in the current investigation applying the DFT approach exercising 6–311 ++G(d,p) as a source level. The heading molecule's solvation effects, structural characterization and biological characteristics have been discussed using DFT techniques. The accuracy of the frontier molecular orbital theory is contrasted with electronic effects in gas and solvents including water, DMSO, acetone and acetonitrile. Fukui functions together with Molecular electrostatic potential maps were employed to find responsive locations. Scrutinizations of the UV–Visible spectra have been performed through the assistance of the TD-DFT methodology (IEFPCM standard). Computational NBO and NLO investigations were used to determine the chemical's stability and optical characteristics. Among the solvents chosen, the highest value of dipole moment is observed for water (3.89416). Topological inquiries such as Reduced Density Gradient (RDG) along with Localised Orbital Locator (LOL) and Electron Localisation Function (ELF) were achieved and reported using the multiwave function in gas and solvent phases. Drug similarity and ADMET predictions were utilised to ascertain the viability of the compound for its drug candidature. The docking studies were used to look into the interactions of the ligand with appropriate protein targets, indicating that title compound could be used as an anti-inflammatory drug which helps relieve pain from conditions like arthritis, muscle sprains or bone fractures. They also help reduce inflammation, lower fevers, and prevent blood from clotting. Anti-inflammatory protein targets (2VDY, 3CFQ, 3CMF) were used in a molecular docking technique and the parameters associated with those targets were bestowed. Furthermore, Ramachandran charts has been projected to verify the consistency of the targeted proteins.

Study on structural detailing of gossypetin and its medicinal application in UV filtering, radical scavenging, and metal chelation open up through NCI, TD-DFT, QTAIM, ELF, and LOL analysis

Density functional theory (DFT) computations were used to investigate gossypetin’s antioxidant effects via •OH, •OOH, and •NO2 scavenging and Zn2+ chelation mechanisms in solvent phases. Intramolecular hydrogen bonding, which accounts for the stability of generated radicals, was explained using non-covalent interaction (NCI) analysis. Investigations have been done on three primary operating mechanisms, sequential proton loss electron transfer (SPLET), single electron transfer-proton transfer (SET-PT), and H-atom transfer (HAT). SPLET was found to be the most advantageous for •OOH, HAT for •NO2, and HAT in polar whereas SPLET in non-polar media for •OH. UV absorption in the region 200–400 nm suggests, gossypetin can act as a UV filter and the nature of excitation was described by hole-electron analysis. The interaction energy analysis predicted the best chelation site in gossypetin. The bond critical point (BCP) analysis explained the electrostatic nature of donor–acceptor interaction. The influence of explicit solvent effects is also taken into account.

Synthesis, Crystal structure, Hirshfeld surface interactions, anti-corrosion analysis, DFT calculations, Docking studies and evaluation of the antioxidant activity of a new zwitterion Schiff base

The title compound Schiff base (SB) named: (6E)-3-benzyloxy-6- [ [ [2‑hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]methylene]cyclohexa-2,4‑dien-1-one(I) (C18 H21 N O5), was synthesized via the reaction of 4-benzyloxy-2‑hydroxy-benzaldehyde with 2-amino-2-(hydroxymethyl)propane-1,3-diol (Trizma)and characterized by single-crystal diffraction XRD, infrared spectra, 1H and 13C NMR spectroscopy. It crystallizes as a zwitterion, (E)-5-(benzyloxy)-2-(((1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl)iminio)methyl)phenolate (II), with the phenolic H atom having migrated to the imino group. Additionally,Hirshfeld surface analysis (HS), two-dimensional fingerprint plots and energy frameworks of II were calculated to quantify the interatomic interactions present in the crystal.The antioxidant activity of the synthesized compound was evaluated by five tests: ABTS, DPPH, O-pH, SNP and reducing power activity. Furthermore, molecular docking calculations were performed for SB compound at the active site of mushroom tyrosinase (PDB ID:2Y9X) to determine the binding affinity between the title compound and receptor protein. Results reveal a great affinity (-6.16 kcal/mol) of the SB to the protein that is mainly dominated by hydrogen bonds. In this work, experimentally, the assessment of the anti-corrosion ability of this compound by different methods showed excellent inhibition. On the other hand, anti-corrosion potentials of title compound have been investigated using density functional theory (DFT) in gas and solvent phases. Chemical reactivity descriptors like global hardness (η), chemical potential (u), electronegativity (χ), electrophilicity (ω) and number of transferred electrons (ΔN) were computed at ωB97XD with 6–311+g(d) basis set. The local reactive sites on this compound were studied using Fukui indices, local philicity index and dual descriptor. The quantum chemical calculation suggests a good charge transfer tendency from the title compound to the low-lying vacant d-orbitals of iron (The average value of charge transfer is ΔNIII/Fe.≈ 2.21 and ΔNIII/Cu.≈ 0.07). The C7 atom is the nucleophilic sites (Δf(r)C7 ≈ 0.25) on the inhibitor for effective interaction on the metal surface as shown by local reactive descriptor in gas and solvent. Furthermore, the results obtained from DFT and TD-DFT studies are in excellent agreement with experimental data (structure geometry (RMS Error ≈ 0.3 Å), optical properties (λexp-Cal ≈18 nm) and inhibition efficiencies).

Experimental and theoretical insights into free radical capturing activity of 1,5-diaminonaphthalene and 1,5-dihydroxynaphthalene

The radical scavenging activity of two naphthalene derivatives, 1,5-diaminonaphthalene (DAN) and 1,5-diaminonaphthalene (DAN) and 1,5-dihydroxynaphthalene (DHN), was investigated through both experimental and density functional theory methods. Experimentally, the antioxidant capacity of these compounds was assessed using 2,2-diphenyl-1-picrylhydrazyl (DPPH·) assay and 2,2′-azinobis(3-ethylbenzothiazoline-6-sulfonate) (ABTS·+) assay and compared to the standard antioxidant Trolox. DHN demonstrated a superior ability to capture DPPH· free radicals, with an IC50DPPH value of 3.62 ± 0.01 µM, while DAN was more effective at neutralizing ABTS·+ radical cations, with an IC50ABTS value of 17.36 ± 0.02 µM. Theoretically, density functional theory (DFT) calculations using the theory level of ωb97xd/6–311++g(d,p) were employed to determine the thermodynamic parameters of DHN and DAN in the gas phase and ethanol solvent. Furthermore, the mechanisms and kinetics of capturing reaction between both naphthalene derivatives and HOO· radical were also investigated. Based on the potential energy surfaces (PES) via hydrogen atom transfer (HAT) and radical adduct formation (RAF) paths, HAT was determined to be the favored mechanism, with the product amount accounting for more than 99% in the gas phase and 92% in ethanol.

Optimization of Tacrolimus Loaded Reconstituted Nanoparticles by QbD Method

The aim of the present study is to implement QbD approach for development and optimization of Tacrolimus Loaded Reconstituted Nanoparticles. Tacrolimus-loaded nanoparticles were prepared by using Kollisolve PEG 300, Kolliphor ELP, Citrate buffer solution and Tween 80. The aqueous medium was added drop by drop into the organic phase at continuous stirring on a magnetic stirrer for half an hour. The solution then homogenized at high pressure that reduced particle size. Drying was done by using Low Endotoxin Lactose Monohydrate as a carrier. The final reconstituted powder stored in a closed container and assessed for zeta potential, drug loading, FT-IR Studies, Particle Size Analysis, SEM, X-Ray Diffraction, DSC etc. Optimization was performed by using Design Expert 8 software, 3 Level Factorial design was selected from Response Surface Design. The drug was found to be 98.65% w/w by assay. The particle size was found to be in the range of 263nm - 500nm. Tacrolimus powder shows O-H stretching vibration at 3374.91cm−1, C = O stretching vibrations at 1733.38 cm−1, and C = C stretching vibration at 1631.55 cm−1, C–O (ester) stretching vibration at 1248.11 cm−1. Tacrolimus nanoparticles were optimized by QbD method, Methanol: Phosphate Buffer (80:20) solvent phase was used having pH 6. The maximum wavelength of Tacrolimus was found to be 293nm. The desirability value of that optimized method was found to be 1. Tacrolimus Loaded Reconstituted Nanoparticles leads to enhanced solubility and we can conclude that an increase in pH was responsible for increment in absorbance and thus showed the direct relationship between them.

Optimization of a silicon-based microencapsulation technology of phase change material without organic solvents

Phase change microcapsules (MPCM) have significant advantages, such as fast thermal response and low leakage rate, which can be widely used in construction, textile, and electric power fields. However, the existing microcapsule preparation process has high costs and complicated steps, which limits its popularization and application. This paper reports a de-organic reform of the in-situ polymerization method for the fabrication of MPCM. The aqueous phase (solvent) consisted of pure deionized water and surfactant instead of conventional partial or pure organic solvents such as ethanol and acetamide. Taking the type and content of surfactant, homogenization speed, solvent ratio and core-shell ratio as the research variables, the optimal fabrication scheme of silicon-based MPCM in an alkaline environment was confirmed. The results showed that the Pa@SiO2 microcapsules prepared by pure inorganic solvents had great shape stability to prevent phase change material leakage and great temperature regulation performance when appropriate amount of hexadecyl trimethyl ammonium bromide was the surfactant and 3-Aminopropyltriethoxysilane was the silane coupling agent. More importantly, it has high heat storage capacity of 191.5 J/g due to its excellent encapsulation ratio of 76.4 %. Therefore, the fabrication method without organic solvent can simplify the fabrication process and greatly reduce the fabrication cost while ensuring excellent thermal properties of microcapsules, especially the outstanding heat storage capacity, which shows great application prospects in terms of microcapsule large-scale production.

Potential energy surfaces of the [formula omitted] clusters in solvent phase: A DFT study

The solvation effects is important in understanding the process to form a solution. Although several processes take place in solution, these effects on the structures of molecular clusters have received less attention. In this work, we have investigated for the first time, the effects of solvent (ammonia) on the structures, energetics, dative bond and hydrogen bond networks of the Cu2+(NH3)n=1−10 clusters. We have explored thoroughly the potential energy surfaces (PESs) at the M06-2X/6-31++G(d,p) level of theory in the solvent phase (represented by a dielectric continuum medium) and compare them with the structures of the computed Cu2+(NH3)n=1−10 clusters in the gas phase. For the description of the dielectric continuum medium, we used the integral equation formalism of the polarized continuum model (IEF-PCM). Besides, we have reported the binding and clustering energies per ammonia molecule. It emerges from this study that the hexa- and penta-coordinated structures are located on the global minimum of the energies of PESs of the Cu2+(NH3)n=1−10 clusters. The stability rules of the Cu2+ ion are better respected in the solvent phase than in the gas phase. Both the distances of the dative bonds are shorter and hydrogen bonds are longer in the solvent phase than those in the gas phase. All the mentioned differences between the results in the solvent phase and those in the gas phase must thank to the polarization of the medium. For the prediction of binding and clustering electronic energy, a function is fitted and used to predict these energies at saturation in the solvent phase and those in the gas phase. In the solvent phase the value of binding energy is -2465kJmol−1 and -17 931kJmol−1 in the gas phase. Similarly, the values of clustering energies are -25kJmol−1 and -379kJmol−1 in solvent phase and in gas phase respectively. This large difference in the predicted energies in the solvent phase with respect to those in the gas phase is due to the fact the metal-ligand interaction is the influence by the implicit solvent in the solvent phase. In fact, the solvent phase may be better predicted considering the clusters in the dielectric continuum medium than those in the gas phase because of the polarization of the medium. NBO analysis confirms energetics analysis. We therefore recommend this fitted function for the study of such clusters.

Тонкослойная хроматография некоторых статинов в водно-органических подвижных фазах, модифицированных буферными растворами

The influence of a number of factors on the chromatographic properties of statins (atorvastatin, rosuvastatin, simvastatin) in normal-phase and reverse-phase chromatography modes has been studied by the method of the thin-layer chromatography (TLC) in order to select the most effective analytical systems for the total and separate determination of statins in pharmaceuticals. The study has been performed by ascending TLC on commercial plates with polar, weakly polar, and nonpolar phases. Efficiency and selectivity of chromatographic separation of statins have been established: the nature of the stationary phase (SF), the nature of the mobile phase (MF), the nature and concentration of the organic solvent of the mobile phase, the ionic strength of the solution. It has been revealed that the most effective SF are the reverse-phase plates RP-18, on which statins are separated with a high value of the number of theoretical plates (N) and the lowest value of the height of the equivalent theoretical plate (H). From organic solvents, the aprotic solvent acetonitrile turned out to be effective, which in the MF of the acetonitrile –water composition (70:30) gives the best results of chromatographic separation of statins. It has been found that with an increase in the ionic strength of the solution in the range of 0.1–1.5 mol (KCl), the mobility of statins changes slightly, which is accompanied by a significant blurring of chromatographic zones and deterioration of statin separation, and therefore no strong electrolyte was introduced in further studies. Binary mixtures of atorvastatin and simvastatin have been separated under selected optimal conditions. It has been found that the greatest selectivity of separation is observed in the MF acetonitrile – phosphate buffer (70:30) at pH 3. Quantitative determination of atorvastatin in «Atorvastatin-OBL», «Liprimar» and «Tulip» drugs has been carried out to optimize the chromatography conditions. The correctness and reliability of the determination has been established using the standard drug atorvastatin, Sr did not exceed 0.01–0.02.

Development of a three-stage, cross-current air sparged mixer-settler for the purification of degraded PUREX solvent

ABSTRACT Tri-butyl phosphate (TBP) diluted with in n-dodecane (n-DD) is used as the solvent in PUREX process. Solvent degradation due to radiolysis and hydrolysis during the process is one of the major problems prevailing in reprocessing plants. This paper presents an overview of the design, fabrication, and performance evaluation of a three-stage, continuous, cross-current air sparged mixer-settler developed for purifying the degraded PUREX solvent using hydrazine carbonate. The developmental program consisted of various stages, starting with small-scale batch experiments to investigate the solvent treatment kinetics and phase separation characteristics, followed by design fabrication and performance evaluation of three-stage air sparged mixer-settler. The study on solvent treatment kinetics in a 1.6 L batch air sparged mixer using 1.5 M hydrazine carbonate showed that the concentration of di-butyl phosphate (DBP) in the simulated degraded solvent could be reduced from 8,000 mg L−1 to less than 40 mg L−1 within 180 seconds. Performance evaluation of the three-stage air sparged mixer settler had shown that the DBP concentration in the simulated degraded organic phase could be brought down from 8,000 mg L−1 to less than 15 mg L−1, and the equipment could process up to 60 L h−1 throughput with negligible phase entrainment.

Efficient strategies for preparative separation of iridoid glycosides and flavonoid glycosides from Hedyotis diffusa.

Efficient strategies for the preparative separation of iridoid glycosides and flavonoid glycosides from Hedyotis diffusa using preparative high-performance liquid chromatography combined with appropriate pretreatment technologies were developed. Four fractions (Fr.1-1, Fr.1-2, Fr.1-3, and Fr.2-1) were firstly isolated from the crude extract of Hedyotis diffusa by column chromatography with C18, resin, and silica gel materials, respectively. Then, corresponding separation strategies were developed according to the polarity and chemical constituents. High-polar compounds of Fr.1-1 were purified by hydrophilic reversed-phase liquid chromatography and hydrophilic interaction liquid chromatography mode. The combination of C18 and phenyl columns realized the complementary separation of iridoid glycosides in Fr.1-2. Meanwhile, the improved selectivity caused by the change of organic solvent in the mobile phase was utilized to realize the purification of flavonoid glycosides in Fr.1-3 and Fr. 2-1. Finally, 27 compounds (purity>95%) mainly involving nine iridoid glycosides and five flavonoid glycosides were obtained. A complete strategy was established for the separation of a complex sample with a wide polarity range, to jointly solve the problems of enrichment of target components and separation of structural analogs.

Three-Dimensional Printed Highly Porous and Flexible Conductive Polymer Nanocomposites with Dual-Scale Porosity and Piezoresistive Sensing Functions.

Highly flexible, deformable, and ultralightweight structures are required for advanced sensing applications, such as wearable electronics and soft robotics. This study demonstrates the three-dimensional (3D) printing of highly flexible, ultralightweight, and conductive polymer nanocomposites (CPNCs) with dual-scale porosity and piezoresistive sensing functions. Macroscale pores are established by designing structural printing patterns with adjustable infill densities, while the microscale pores are developed by phase separation of the deposited polymer ink solution. A conductive polydimethylsiloxane solution is prepared by mixing polymer/carbon nanotubes with non-solvent and solvent phases. Silica nanoparticles are utilized to modify the rheological properties of the ink, making direct ink writing (DIW) feasible. 3D geometries with various structural infill densities and polymer concentrations are deposited using DIW. The solvent is evaporated during a stepping heat treatment, leading to non-solvent droplet nucleation and growth. The microscale cellular network is developed by removing the droplets and curing the polymer. Up to 83% tunable porosity is achieved by independently controlling the macro- and microscale porosity. The effect of macroscale/microscale porosity and printing nozzle sizes on the mechanical and piezoresistive behavior of the CPNC structures is explored. The electrical and mechanical tests demonstrate a durable, extremely deformable, and sensitive piezoresistive response without sacrificing mechanical performance. The flexibility and sensitivity of the CPNC structure are enhanced up to 900 and 67% with the development of dual-scale porosity. The application of the developed porous CPNCs as piezoresistive sensors for detecting human motion is also evaluated.

Effect of water solubility in organic solvents on the standard Gibbs energy of ion transfer across a water/organic solvent interface

Ion transfer voltammetry is used to study the transfer of alkali metal and proton cations and the Cl− anion from the aqueous solution of MCl (M+ = H+, Li+, Na+, K+, Rb+, Cs+) to the solution of bis(triphenylphosphoranylidene)ammonium tetrakis(pentafluorophenyl)borate in α,α.α-trifluorotoluene (TFT) or 1,2-dichloroethane (DCE). The scale of the applied potentials is converted to the scale of the Galvani potential differences on the basis of the voltammetric measurements of the standard ion transfer potential for the tetraethylammonium (TEA+) ion used as a reference ion in situ. The interfacial tension measurements at the water/TFT interface yield the zero-charge potential difference, which is close to the expected zero value. The standard Gibbs energies of ion transfer ΔwoGi0 are evaluated from the voltammetric data on considering both the effect of the association between the transferred ion and the counter-ion of the organic solvent phase, and the effect of the ion migration in the aqueous phase. The values of ΔwoGi0 for the ion transfer to TFT are found to be considerably higher than those obtained for the ion transfer to DCE. This difference is proposed to be related to the significantly lower solubility of water in TFT, possibly requiring the removal of the ion hydration shell in the course of the ion transfer from water to TFT. Such conclusion is supported by the calculations of ΔwoGi0 by using an advanced Born-type model of ion solvation.

Reactive Extraction of Betaine from Sugarbeet Processing Byproducts.

Betaine from natural sources is still preferred over its synthetic analogue in secondary industries. It is currently obtained by expensive separation means, which is one of the main reasons for its high cost. In this study, reactive extraction of betaine from sugarbeet industry byproducts, that is, molasses and vinasse, was investigated. Dinonylnaphthalenedisulfonic acid (DNNDSA) was used as the extraction agent, and the initial concentration of betaine in the aqueous solutions of byproducts was adjusted to 0.1 M. Although maximum efficiencies were obtained at unadjusted pH values (pH 6, 5, and 6 for aqueous betaine, molasses, and vinasse solutions, respectively), the effect of aqueous pH on betaine extraction was negligible in the range of 2-12. The possible reaction mechanisms between betaine and DNNDSA under acidic, neutral, and basic conditions were discussed. Increasing the extractant concentration significantly increased (especially in the range of 0.1-0.4 M) the yields, and temperature positively (but slightly) affected betaine extraction. The highest extraction efficiencies (∼71.5, 71, and 67.5% in a single step for aqueous betaine, vinasse, and molasses solutions, respectively) were obtained with toluene as an organic phase solvent, and it was followed by dimethyl phthalate, 1-octanol, or methyl isobutyl ketone, indicating that the efficiency increased with decreasing polarity. Recoveries from pure betaine solutions were higher (especially at higher pH values and [DNNDSA] < 0.5 M) than those from vinasse and molasses solutions, indicating the adverse influence of byproduct constituents; however, the lower yields were not due to sucrose. Stripping was affected by the type of organic phase solvent, and a significant amount (66-91% in single step) of betaine in the organic phase was transferred to the second aqueous phase using NaOH as the stripping agent. Reactive extraction has a great potential for use in betaine recovery due to its high efficiency, simplicity, low energy demand, and cost.

Separation of diarylethene-based photoswitchable isomeric compounds by high-performance liquid chromatography and supercritical fluid chromatography.

Diarylethene-based photoswitches have become very popular over the last few decades for potential applications in chemistry, materials science, and biotechnology due to their unique physical and chemical properties. We report the isomeric separation of a diarylethene-based photoswitchable compound using high-performance liquid chromatography. The separated isomers were characterized by ultraviolet-visible spectroscopy and mass spectrometry confirmed the isomeric nature of the compounds. The isomers were purified by preparative high-performance liquid chromatography, providing fractionated samples to study the isomers individually. A total amount of 13mg of an isomer of interest was fractionated from a solution of 0.4mg/ml of the isomeric mixture. Because the preparative high-performance liquid chromatographic method required large quantities of solvent, we explored the use of supercritical fluid chromatography as an alternative separation mode which, to the best of our knowledge, is the first time this technique is used to separate diarylethene-based photoswitchable compounds. Supercritical fluid chromatography provided faster analysis times while maintaining sufficient baseline resolution for the separated compounds and consuming less organic solvent in the mobile phase compared to high-performance liquid chromatography. It is proposed that the supercritical fluid chromatographic method be upscaled and used in future fractionation of the diarylethene isomeric compounds, becoming a more environmentally benign approach for compound purification.

Ligand Effect on Physicochemical Properties of Ionic Liquid.

In the solvent extraction process, the importance of an extractant (or ligand) and a diluent is inferred from their respective physicochemical properties. We have brought together all the recent results reported on the mixture of different extractants dissolved in a well-known ionic liquid diluent: 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide ([C4 mim][NTf2 ]) in the form of a review and aimed to emphasize the role of ligand polarity and structure on the physicochemical properties of an ionic liquid (IL) diluent. Some of the most important properties such as dynamic viscosity (η), absolute density ( ), energy of activation (Ea ), coefficient of thermal expansion (α), phase separation time (PST), refractive index (n), etc., have been discussed meticulously in the paper. The effect of ligand structure on the aggregation behaviour of IL phase and the physicochemical properties of gamma irradiated solvent phases containing different ligands and their solution with IL phase also have been deliberated in detail.

Structural ordering governs stiffness and ductile-to-brittle transition in Al-Li alloys.

The trade-off of stiffness and ductility of metals has long plagued materials scientists. To address this issue, atomic structure designs of short-range ordering (SRO) to sub-nanometer and nanometer scales have received much interest in tailoring the atomic environment and electronic interaction between solute and solvent atoms. Taking an example of Al-Li alloy with high specific stiffness and reverse correlation of Young's modulus and melting point, in this work, we investigate the SRO-dependent stiffness and intrinsic ductile-brittle properties by performing a full-configuration strategy containing various structural ordering features. It suggests that the short-range ordered arrangement of Li atoms can effectively enhance the stiffness while keeping ductility, playing a hydrostatic pressure-like role. Our findings present fundamental knowledge to enable high stiffness and ductility for solvent phases with low modulus through designing local short-range ordered cluster structures.

Development of an On-Line Two-dimensional Normal Phase Liquid Chromatography System for Analysis of Weakly Polar Samples

In this study, a novel on-line two-dimensional (2D) normal phase × normal phase liquid chromatography (NPLC × NPLC) was developed for the separation of weakly polar samples. The 2D NPLC was integrated by a unique designed solvent evaporation (SE) interface, including a 6-port 2-position valve and a 10-port 2-position valve in conjunction with two silica gel-packed enrichment columns. The enrichment columns played a pivotal role in evaporating normal phase (NP) solvent from the first dimensional NPLC under vacuum and elevated temperature condition. The working parameters of the interface were evaluated comprehensively. To demonstrate the resolving powerful 2D system, we analyzed three natural-sourced weakly polar compounds from the extracts of toad venom, dammar resin, and propolis. To this end, we studied the effects of mobile phase combinations, the second dimensional column length for separation of the extracts from toad venom, and propolis, respectively. In general, we have found that excellent separation can be obtained with diversity of NP solvent combinations and longer NPLC column (150 mm long). Moreover, compared with the generally used 2D reversed-phase liquid chromatography (RPLC × RPLC), the NPLC × NPLC method exhibited better separation orthogonality. In conclusion, the new NPLC × NPLC separation method provides potential advantages for analysis of weakly polar samples.

Exploring the Relationship between Reactivity and Electronic Structure in Isorhodanine Derivatives Using Computer Simulations.

The electronic structure and reactivity of 22 isorhodanine (IsRd) derivatives in the Diels-Alder reaction with dimethyl maleate (DMm) were investigated under two different environments (gas phase and continuous solvent CH3COOH), using free Gibbs activation energy, free Gibbs reaction energy, and frontier molecular orbitals to analyze their reactivity. The results revealed both inverse electronic demand (IED) and normal electronic demand (NED) characteristics in the Diels-Alder reaction and also provided insights into the aromaticity of the IsRd ring by employing HOMA values. Additionally, the electronic structure of the IsRd core was analyzed through topological examination of the electron density and electron localization function (ELF). Specifically, the study demonstrated that ELF was able to successfully capture chemical reactivity, highlighting the potential of this method to provide valuable insights into the electronic structure and reactivity of molecules.

Chemical reactivity, solvent effects, spectroscopic (FTIR, Raman, SERS, UV–Visible), Hirshfeld analyses and antimalarial investigation of 3-Acetylbenzoic acid

The antimalarial compound 3-AcetylBenzoic acid (3ABA) was characterized by spectroscopic and UV–Visible spectral techniques. The most stable structure of 3ABA molecule was studied for PES analysis. The geometrical optimization, spectral investigations (Infrared and Raman were performed), electronic transitions and the energy gap between Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) and chemical nature of the title molecule were described (gas and solvation phase) for UV–Visible investigations. The adsorption energy is almost the same for Au and Ag, causing the nmCs to form stable clusters with Au and Ag. In all complexes with 3ABA, Raman spectra reveal an improvement. The donor acceptor's interaction and stabilization energy were analysed by Natural Bond Orbital (NBO) analyses. The chemical reactivity of the title molecule is illustrated using Molecular Electrostatic Potential (MEP), Electron Localized Function (ELF), Localized Orbital Locator (LOL), and Hirshfeld analyses. The antimalarial and antibacterial activities were investigated for Enogl acyl carrier proteins (1NHG, 4M89) using molecular docking analysis.