Crystal Analysis Research Articles

A biomacromolecular additive based on pullulan polysaccharide to enhance the life of lead-acid battery packs in DC systems

Abstract With the rapid growth in demand for mobile power, lead-acid batteries still occupy a large market share due to their excellence in energy storage. However, their lifespan is affected by various factors, which limits the application efficiency and environmental friendliness. In this regard, this paper proposes a method to enhance the service life of lead-acid battery packs by applying biomacromolecule additives. A lead-acid battery pack modification method is investigated by introducing chitosan, a natural macromolecule with excellent electrical conductivity and biodegradation properties, into lead-acid batteries. So that the chitosan-modified material forms a stable and protective film on the surface of the battery electrode plate, thereby reducing the analysis of sulphate crystals on the electrode surface. The method of modification of lead-acid battery packs has been studied. Comparative analysis of the experimental data shows that the modified battery pack exhibits lower charge transfer impedance and better electrochemical stability than the traditional lead-acid battery during the cyclic charge/discharge test. Through the cycle charge/discharge test, the energy loss of the battery with biomolecules is 30% lower than that of the unmodified battery, and the number of charge/discharge cycles increases by 60%, which effectively prolongs the service life of the lead-acid battery. The progress of this paper not only has guiding significance for the performance improvement of traditional lead-acid batteries but also provides a significant theoretical and experimental basis for the development and application of environmental friendly battery materials.

Tuning the structural and mechanical properties of SiC-Li and SiC-Na alloys for aerospace application: an ab initio study

Aluminum (Al) and its alloys are popular in the aerospace industry due to their high strength-to-weight ratio, corrosion resistance, and ductility. However, these properties (extreme ductility and malleability) can compromise corrosion resistance, making them susceptible to dents and scratches. Silicon Carbide (SiC) is a promising alternative to Al and it alloys due to its higher Youngs modulus and excellent wear resistance, although it has the drawbacks of brittleness and higher density. This study investigated the structural and mechanical properties of SiC alloyed with lithium (SiC-Li) or sodium (SiC-Na) using ab initio calculations with the aim of tuning the structural and mechanical properties of SiC. Modeling was done using Burai software, which offers a friendly graphical user interface for Quantum ESPRESSO, thus facilitating the creation of input files, visualization of crystal structures and analysis of results. The results from this study showed that the addition of Li and Na lowered the density as well as the mechanical properties of SiC but still being favorably better than those of Al and its alloys, suggesting that the modeled alloys could potentially replace the traditional Al and its alloys in the aerospace industry. Further experimental studies are needed to validate these findings and to explore the possibility of simultaneous alloying of SiC with both Li and Na for enhanced performance.

Multi-scale and time-resolved structure analysis of relaxor ferroelectric crystals under an electric field

Lead-based relaxor ferroelectrics exhibit giant piezoelectric properties owing to their heterogeneous structures. The average and local structures measured by single-crystal X-ray diffraction under DC and AC electric fields are reviewed in this article. The position-dependent local lattice strain and the distribution of polar nanodomains and nanoregions show strong electric field dependence, which contributes to the giant piezoelectric properties.

An investigation on optical, dielectric and thermal analysis of semiorganic bisglycine cobalt chloride dihydrate single crystal for electronic and opto-electronic devices

An investigation on optical, dielectric and thermal analysis of semiorganic bisglycine cobalt chloride dihydrate single crystal for electronic and opto-electronic devices

Synthesis, Characterizationand Antibacterial Activity Studyof Para-substituted Derivatives of N -benzyl-3-methylbuten-2-enamides.

In order to deeply explorethe effect of para-substituentson the antibacterial activity ofN-benzyl-3-methylbuten-2-enamidederivatives,we elaborately synthesizedthreesuchpara-substituted derivatives(compounda: N-(4-hydroxybenzyl)-3-methylbut 2-enamide;compoundb:N-(4-isobutoxybenzyl)-3-methylbut-2-enamide;compoundc:N-(4-isopropoxybenzyl)-3-methylbut-2-enamide),of which thestructures were determined by ways of single crystal X-ray diffraction data analysis mainly. The antibacterial performance experiments showed thatcompounds a, band cwere evaluated for their antibacterial (Escherichia coli, Staphylococcus aureus,andEnterobacter aerogenes)activities.Among them, compounds a, band chavean effective antibacterial reagents forE.coliexhibiting MIC values of 0.01,0.01 and0.01g/mL, respectively, but inactive for E. aerogenes.In addition, compounds band chave better activity than compounda against S. aureuswithMIC values of 0.01 and0.02g/mL.These results provide an important basis for further study of the antibacterial properties and structure-activity relationship of these compounds, and are expected to provide valuable reference for the development of new antibacterial drugs.

Crystals of para-quaterphenyl and its trimethylsilyl derivative. I. Growth from solutions, structure and crystal chemical analysis by the Hirschfeld surface method

The results of crystal growth of para-quaterphenyl (4P) and its derivative – 4,4''-bis(trimethylsilyl)-para-quaterphenyl (TMS-4P-TMS) from solutions are presented. It has been established that TMS-4P-TMS crystals exhibit better growth characteristics compared to 4P. Parameters of phase transitions of 4P and TMS-4P-TMS in closed crucibles were refined using the method of differential scanning calorimetry. The crystal structure of TMS-4P-TMS in the triclinic space group P1 (Z = 2) has been decrypted for the first time using single-crystal X-ray diffraction and studied over a wide temperature range. Crystallographic analysis of the studied compounds in crystals was performed using the Hirshfeld surface method, and modeling of intermolecular interactions was conducted.

Biofilm Demolition by [AuIII(N^N)Cl(NHC)][PF6]2 Complexes Fastened with Bipyridine and Phenanthroline Ligands; Potent Antibacterial Agents Targeting Membrane Lipid.

The development of new antibacterial drugs is essential for staying ahead of evolving antibiotic resistant bacterial (ARB) threats, ensuring effective treatment options for bacterial infections, and protecting public health. Herein, we successfully designed and synthesized two novel gold(III)- NHC complexes, [Au(1)(bpy)Cl][PF6]2 (2) and [Au(1)(phen)Cl][PF6]2 (3) based on the proligand pyridyl[1,2-a]{2-pyridylimidazol}-3-ylidene hexafluorophosphate (1•HPF6) [bpy= 2,2'-bipyridine; phen= 1,10-phenanthroline]. The synthesized complexes were characterized spectroscopically; their geometries and structural arrangements were confirmed by single crystal XRD analysis. Complexes 2 and 3 showed photoluminescence properties at room temperature and the time-resolved fluorescence decay confirmed the fluorescence lifetimes of 0.54 and 0.62 ns respectively; which were used to demonstrate their direct interaction with bacterial cells. Among the two complexes, complex 3 was found to be more potent against the bacterial strains (Staphylococcus aureus, Gram-positive and Pseudomonas aeruginosa, Gram-negative bacteria) with the MIC values of 8 µg.mL-1 and 16 µg.mL-1 respectively. Studies revealed the binding of the complexes with the fundamental phospholipids present in the cell membrane of bacteria, which was found to be the leading cause of bacterial cell death. Cytotoxicity was evaluated using an MTT assay on 293T cell lines; emphasizing the potential therapeutic uses of the Au(III)-NHC complexes to control bacterial infections.

Design and analysis of 2D photonic crystal based all optical comparator

Design and analysis of 2D photonic crystal based all optical comparator

Investigation of pivalic acid-derived organotin(IV) carboxylates: Synthesis, structural insights, interaction with biomolecules, and computational studies

Herein, six homoleptic and heteroleptic tri-organotin(IV) complexes (1–6) of pivalic acid (HL) were synthesized using 2,2′-bipyridine (bipy) and organotin(IV) chlorides, with a general formula of R3SnL/R3SnLbipy, where R = CH3, C4H9, and C6H5. The structure of the complexes was established in the solid phase via FT-IR spectroscopy and in solution through multinuclear NMR spectroscopy. The variety of coordination modes was implemented by the carboxylate group of pivalic acid, which is reflected in the FT-IR data and also supported by the single crystal XRD analysis for complex 5. The single crystal data revealed the presence of a five-coordinated distorted trigonal bipyramidal geometry for complex 5. The structural and electronic details of the complexes were also evaluated by the application of density functional theory through the Lanl2DZ basis set. The ability of complexes to inhibit the AChE and BChE was assessed in vitro as well as theoretically through molecular docking studies and the results were promising. The complexes 4 and 5 showed high inhibitory potency and could be a potential drug candidate. The DNA binding mode of the complexes was studied using UV–Vis spectroscopy and cyclic voltammetry. The findings revealed that these complexes readily intercalate into DNA via a spontaneous process. Additionally, an effective binding of the complexes with surfactant cetyl trimethyl ammonium bromide (CTAB) through a spontaneous process also proved them valuable in pharmacology.

Intrinsic Narrowband Blue Phosphorescent Materials and Their Applications in 3D Printed Self-monitoring Microfluidic Chips.

Organic room-temperature phosphorescent (RTP) materials, especially with narrowband emission properties, exhibit great potential for applications in display and sensing, but have been seldom reported. Herein, a rare example of the intrinsic narrowband blue RTP material is fabricated and reported. A series of indolo[3,2,1-kl]phenothiazine derivatives, named Cphpz, 1O-Cphpz, and 2O-Cphpz, are designed and synthesized. Due to their relatively rigid structures, these three compounds showed deep blue narrowband emissions ranging from 396 to 434nm with the full width at half maximum (FWHM) of 31, 26, and 31nm, respectively. To the delight, compound 2O-Cphpz displayed intrinsic narrowband blue RTP at 448 nm with FWHM of 36 nm and a long-lived lifetime of 1.08 s in hydroxyethyl acrylate and acrylic acid matrix. Photophysical studies, single crystal analyses, and TD-DFT calculations are performed to elucidate further the relationships between molecular structures and the narrowband blue RTP properties. Meanwhile, because the narrowband blue RTP is highly sensitive to humidity, a visualizing droplet path optical microfluidic chip is efficiently fabricated through the digital light processing 3D printing.This work provides a rare example and a reliable strategy to realize narrowband blue RTP and further expand their applications in self-monitoring 3D printed structures.

Synthesis of tamsulosin precursor through palladium nanocatalytic hydrogenolysis: Crystal structure, DFT analysis, and ADME studies

The present work describes a potential method for the synthesis of industrially important Tamsulosine intermediate under milder reaction conditions. The major advantages include i) nano catalytic system and ii) ammonium formate is used as greener alternative during hydrogenolysis with an overall yield of 98 %. Density functional theory (DFT) studies in combination with B3LYP exchange-correlation functional method with split valence basis set 6–311 G is used to understand molecular structure of intermediate is also described. The crystal structure of tamsulosine precursor is elucidated by using single crystal x-ray crystallography is also reported. Therefore, this study is expected to bridge the need to optimize a greener alternative process in this hydrogenolysis reaction to synthesize tamsulosin precursor. ADME studies reveals that better oral bioavailability, aqueous solubility, Gastrointerstinal absorption and option “yes” in Lipinski, Ghose, Veber, Egan and Muegge rules.

Spectroscopic Properties of TmF3-Doped CaF2 Crystals.

In this study, we report the growth and comprehensive spectroscopic analysis of TmF3-doped CaF2 crystals, grown using the vertical Bridgman method. The optical absorption and photoluminescence properties of both trivalent (Tm3+) and divalent (Tm2+) thulium ions were investigated. Optical absorption spectra in the UV-VIS-NIR range reveal characteristic transitions of Tm3+ ions, as well as weaker absorption bands corresponding to Tm2+ ions. The Judd-Ofelt (JO) formalism was applied to determine the intensity parameters Ω2, Ω4, and Ω6, which were used to calculate radiative transition probabilities, branching ratios, and radiative lifetimes for the Tm3+ ions. The emission spectra showed concentration-dependent quenching effects, with significant emissions observed for the concentration of 0.1 mol% TmF3 under excitation at 260 nm and 353 nm for Tm3+ ions and at 305 nm for Tm2+ ions. A new UV emission associated with divalent Thulium is reported. The results indicate that higher TmF3 concentrations lead to increased non-radiative energy transfer, which reduces luminescence efficiency. These findings contribute to the understanding of the optical behavior of Tm-doped fluoride crystals, with implications for their application in laser technologies and radiation dosimetry.

Experimental and theoretical studies of alkyl 2-(2,4,6,8-tetraaryl-3,7-diazabicyclo[3.3.1]nonan-9-ylidene)hydrazine carboxylates: Synthesis, spectroscopic, crystal structure, Hirshfeld surface, and antimicrobial studies

The nine alkyl 2-(2,4,6,8-Tetraaryl-3,7-diazabicyclo[3.3.1]nonan-9-ylidene)hydrazine carboxylates having bicyclic bispidine core were synthesized and characterized using FT-IR, NMR, and mass spectra. Further confirmation of the structure and positioning of the groups was obtained using single crystal XRD investigation. The analysis revealed that one piperidine ring adopts a chair and another a boat form. The aryl groups in the chair conformation are positioned equatorially, whereas those in the boat conformation are orientated axially. The carbazate group (C=N-NH-COOR) aligned the center of the two piperidine rings, with a small deviation towards the boat conformation piperidine ring. The dihedral angle between the chair and boat conformations of the piperidine ring (2f) is 48.51 Å and 45.12 Å, respectively. Hirshfeld and 2D fingerprint analysis show considerable H···H bonding interactions in the crystal. The intermolecular interaction and mechanical stability of crystals were investigated using interaction energy and crystal void analysis. Reduced density gradient and localized orbital locator analyses were used to investigate intramolecular interactions and electron delocalization. The molecule's higher and lower electron densities were investigated utilizing frontier molecular orbital analysis and Molecular Electrostatic Potential. The antimicrobial activity of the compounds was investigated using four bacterial and two fungus strains.

DNA interaction and cytotoxicity of a new asymmetric dimer cobalt(II) complex [Co(phen)2(Cl2)]3(H2O).[Co(phen)2(Cl)(H2O)](Cl)

The new, unusual and asymmetric cobalt(II) complex, [Co(phen)2(Cl2)]3(H2O).[Co(phen)2(Cl)(H2O)](Cl) (phen ​= ​1,10-phenanthroline), has been synthesized and characterized structurally by regular spectral and single crystal XRD analysis. An asymmetric complex crystallized in a monoclinic system with space group P21/c, a ​= ​14.093(5) Å, b ​= ​24.089(5) Å, c ​= ​14.241(5) Å, α ​= ​90.000(5)°, β ​= ​98.010(5)°, and γ ​= ​90.000(5)°. DNA binding interactions of complex with calf thymus DNA (CT-DNA) has investigated by UV–Vis absorption, ethidium bromide displacement assay, viscometric and cyclic voltammetric titrations, and the results infer an intercalation mode of binding. Complex cleaves effectively plasmid pBR322 DNA, and exhibits remarkable cytotoxic activity against human colon cancer cell line (HCT15).

Electron paramagnetic resonance study of the paramagnetic centers in gamma-irradiated 2-nitrobenzoic acid single crystal

2-nitrobenzoic acid (C7H5NO4) (2NBA) single crystals were made paramagnetic using 60Co-gamma rays. An attempt was made to detect the resonance form formed in 2-nitrobenzoic acid single crystal with Electron Paramagnetic Resonance (EPR) Spectroscopy. EPR spectra were taken at 125 K in three different axes of the crystal. As a result of EPR analysis of gamma irradiated 2NBA single crystal, it was understood that 2NBA anion radical was formed. The principal values of the hyperfine structure constants, the principal values of the g-tensor and their direction cosines were calculated.

Beyond the Surface: Interconnection of Viscosity, Crystal Growth, and Diffusion in Ge25Se75 Glass-Former.

The knowledge of viscosity behavior, crystal growth phenomenon, and diffusion is important in producing, processing, and practical applications of amorphous solids prepared in different forms (bulk glasses and thin films). This work uses microscopy to study volume crystal growth in Ge25Se75 bulk glasses and thermally evaporated thin films. The collected growth data measured over a wide temperature range show a significant increase in crystal growth rates in thin films. The crystal growth is analyzed using near-surface viscosities obtained in bulks and thin films using nanoindentation and melt viscosities measured by a pressure-assisted melt filling technique. The crystal growth analysis provides information on the size of the structural units incorporated into the growing crystals, essential for estimating the diffusion coefficients and explaining the difference in crystal growth rates in bulk and thin films. The crystal growth analysis also reveals the decoupling between diffusion and viscous flow described by the Stokes-Einstein-Eyring relation. Moreover, to the authors' best knowledge, the manuscript provides the first evaluation estimation of the effective self-diffusion coefficient directly from growth data in chalcogenide glass-formers. The present data show a similar relation between diffusion coefficients (D) and crystal growth rates (u): u ≈ D0.87, which is found in several molecular glasses.

Chemical assessment of three octahedral Ni(II) complexes with heterocyclic acylpyrazolone ligand: Crystal structure, DFT-NBO analysis, Hirshfeld and Magnetic study

We have synthesized three novel mononuclear Nickel(II) coordination complexes [Ni(DMBPTMP)2(EtOH)2], [Ni(PCBPMP)2(DMF)(H2O)] and [Ni(PCBPTMP)2(DMSO)2] with σ-donating acylpyarazolone ligands. All the complexes have been comprehensively characterized via FTIR, UV–Vis, TGA, and Magnetic study. Additionally, single crystal X-ray diffraction analysis was successfully used to characterize the three complexes. The findings showed that the geometry around Ni(II) is slightly distorted octahedral in [Ni(DMBPTMP)2(EtOH)2], [Ni(PCBPMP)2(DMF)(H2O)] complexes and also in the centrosymmetric [Ni(PCBPTMP)2(DMSO)2] complex. In all the complexes the metal is bischelated by two pyrazolone molecules via carbonyl and benzoyl carbonyl oxygen donors, but with a different configuration of ligands. In addition to the experimental studies and spectroscopic characteristics, DFT computational analysis and Natural bonding orbital (NBO) analysis have been performed using a B3LYP/LANL2DZ basis set for the optimization. All three Ni(II) complexes give three distinct absorption transitions which has been proved by Electronic spectral analysis. A paramagnetic nature of the complex is confirmed through magnetic study. Utilising Hirshfeld surface analysis, intermolecular interactions of complexes were evaluated.

Exploiting Materials Binding Peptides for the Organization of Resilient Biomolecular Constructs.

Elastomers based on the resilin protein confer exceptional mechanical resilience in nature, but it remains elusive to recover the remarkable properties of these materials when they are made in the laboratory. This is possibly due to preorganized conformations of resilin in its natural setting, facilitating Tyr-based cross-linking. Here, resilin-like peptides (RLPs) are conjugated with a graphene-binding peptide, P1, to produce P1/RLP conjugates, in which the P1 domain may provide favorable preorganization on a graphene surface. Experiments using quartz crystal microbalance analysis and atomic force microscopy identified that the parent RLPs demonstrate negligible graphene binding; however, integration of the P1 with the RLPs resulted in the formation of dense, patterned bioligand overlayers on graphene. To complement this, molecular simulations revealed a notable difference in binding mode of the conjugates compared with typical materials binding peptides. Specifically, the adsorption of the P1/RLP conjugates did not focus on a few strongly bound "anchor" residues, but instead supported a more diffuse mode of binding, with many more participating residues featuring moderate contact. Analysis of the number of available Tyr residues (i.e., those not adsorbed at the surface) indicate that the RLP2-based conjugates will provide greater opportunity for cross-linking when adsorbed on graphene, providing a framework to generate patterned elastomeric materials.

Insight into Carrier and Phonon Transports of PbSnS2 Crystals.

The simultaneous optimization of n-type and p-type thermoelectric materials is advantageous to the practical application of the device. As an emerging thermoelectric material, PbSnS2 exhibits highly competitive thermoelectric properties due to its unique carrier and phonon transport characteristics. To promote the utilization of this low-cost thermoelectric material, p-type PbSnS2 crystals are synthesized and optimized through Na doping and Se alloying. The resulting thermoelectric transport properties differ significantly from those reported for n-type crystals, prompting us to compare and analyze both n-type (Cl-doped) and p-type (Na-doped) PbSnS2 crystals from various perspectives. Cl doping is subject to weaker "Fermi pinning" and lower impurity ionization energy compared with Na doping, leading to higher doping efficiency. The different optimal performance directions in n-type and p-type crystals can be attributed to the distinct charge density distributions near the conduction band minimum (CBM) and the valence band maximum (VBM). Additionally, both n-type and p-type crystals exhibit ultralow lattice thermal conductivity due to the low symmetry of their twisted NaCl structure combined with the strong anharmonicity. This comprehensive analysis of PbSnS2 crystals provides a solid foundation for further performance optimization and device assembly, while also sheds light on the investigation of layered thermoelectric materials.

Boron Salicylate Ester Compounds as Boron Therapeutics. Their Synthesis, Structural Characterizations and Anticancer Effects against MDA-MB-231.

The element boron forms a wide range of borate minerals with different properties. Borate minerals make it possible to design boron-containing molecules with new biological properties in terms of their chemical structure and properties. It is known that boron compounds have antioxidant, anti-inflammatory, anti-tumor and anti-cancer properties. This makes boron compounds important for the future development of boron chemotherapeutics, boron supplements and new drugs. Reliable scientific studies on boron compounds will facilitate the clear presentation of their functions in its biological applications and metabolism. In this study, boron monoester and boron diester structures were synthesized with salicylic acid ligand. To stabilize boron ester structures, Na+, K+, Mg2+, Ca2+ cations were used as counter-ions. Structural properties of the synthesized substances, molecules obtained by crystallization/precipitation from aqueous solutions in solid state, elemental analysis, melting point determination, infrared spectroscopy analysis (FT-IR), thermal analysis (TGA/DTA), mass analysis (GC-MS) and single crystal analysis. Structural properties were tried to be explained by structure analysis (SC-XRD) methods. Additionally, the anticancer potential of boron salicylate esters against the MDA-MB-231 human breast adenocarcinoma cell line was examined. The K-B salicylate diester molecule was found to have the most potential potency with the lowest IC50 value against the MDA-MB-231 cell line. The anticancer potential of boron salicylate esters can be further investigated with other cancer models with the combination of anticancer drugs. It is also thought that the mechanism of action of these molecules may help reveal their further applications.