Single-crystal Analysis Research Articles

Enhancement of Crystal Growth in Molten Salts by a Cocrystallization Agent: Synthesis and Luminescent Properties of Ce3+- and Eu2+-Doped La3(SiS4)2I.

In this study, we present the growth of large Ln3(SiS4)2I (Ln = La, Ce) crystals, both undoped and doped with Ce and Eu. The synthesis process involves the utilization of an arc-melted precursor in conjunction with sulfur and KI. We investigate the role of Zr, Nb, Mo, and Ir as cocrystallization agents, facilitating the growth of relatively large (up to 6-7 mm) crystals. Our study suggests that Mo effectively acts as a cocrystallization agent for the synthesis of the Ln3(SiS4)2I and Ce- and Eu-doped La3(SiS4)2I phosphors. We confirmed the phase purity and crystal structure through powder XRD and single-crystal XRD analyses. The Ce- and Eu-doped compositions exhibit broad-spectrum transitions from UV to visible regions. Photoluminescence spectroscopy analysis reveals distinct emission bands for Ce-doped La3(SiS4)2I at 430 and 490 nm within the bluish region (0.15, 0.22 coordinates on the 1931 CIE chromaticity diagram) upon excitation at 375 nm. Conversely, Eu-doped La3(SiS4)2I demonstrates an emission band at 578 nm in the yellow-orange (0.45, 0.51) region following excitation at 450 nm. Analysis of time-resolved spectra indicates multiple emissive bands contributing to the photoluminescence spectra. The average half-life of emission bands suggests fluorescence for (La1-xCex)3(SiS4)2I and phosphorescence for (La1-xEux)3(SiS4)2I phosphors.

Effects of Alkyl Spacer Length in Carbazole-Based Self-Assembled Monolayer Materials on Molecular Conformation and Organic Solar Cell Performance.

Carbazole-based self-assembled monolayer (SAM) materials as hole transport layers (HTL) have led organic solar cells (OSCs) to state-of-the-art photovoltaic performance. Nonetheless, the impact of the alkyl spacer length of SAMs remains inadequately understood. To improve the knowledge, four dichloride-substituted carbazole-based SAMs (from 2Cl-2PACz to 2Cl-5PACz) with spacer lengths of 2-5 carbon atoms is developed. Single crystal analyses reveal that SAMs with shorter spacers exhibit stronger intermolecular interactions and denser packing. The molecular conformation of SAMs significantly impacts their molecular footprint and coverage on ITO. These factors result in the highest coverage of 2Cl-2PACz and the lowest coverage for 2Cl-3PACz on ITO. OSCs based on PM6:L8-BO with 2Cl-2PACz as HTL achieved high efficiencies of 18.95% and 18.62% with and without methanol rinsing of the ITO/SAMs anodes, corresponding to monolayer and multilayer structures, respectively. In contrast, OSCs utilizing the other SAMs showed decreased efficiencies as spacer length increased. The superior performance of 2Cl-2PACz can be attributed to its shorter spacer, which reduces series resistance, hole tunneling distance, and barrier. This work provides valuable insights into the design of SAMs for high-performance OSCs.

Design and construction of robust nickel-based MOFs for promoting HER catalytic activity

The proposal of the dual-carbon target has attracted widespread attention to explore hydrogen evolution reaction (HER) electrocatalysts to promote the development of clean energy. Here, we propose a strategy to form hierarchically porous electrocatalytic hydrogen evolution catalysts (MOFs I−II) by calcining prefabricated Ni-metal–organic frameworks (MOFs 1 − 2) under N2 atmosphere. Among them, three-dimensional (3D) porous MOFs 1 − 2 have been synthesized by solvothermal method based on scissor-shaped tetracarboxylic acid, named {[Ni2(L)(1,3-bit)(H2O)3](C2H3N)}n (MOF 1) and [Ni4(tib)(L)2(H2O)3(μ2-O)]n (MOF 2). Single crystal diffraction analysis shows that MOF 1 is 3,4,7-connected 3-nodes 3D framework composed of two kinds 2D planes, while MOF 2 is 2,4,7-connected 3-nodes 3D supramolecular structure constructed from 1D chains and 2D planes. As expected, SEM and BET analysis show that calcination produced a unique hierarchical micro-mesoporous structure, while the specific surface area increases by 2.3–3.8 times. The optimized MOF II exposes more active sites, accelerates electrolyte ion diffusion, and has lower electron transfer resistance, allowing it to exhibit excellent electrocatalytic HER performance in an alkaline environment. Notably, MOF II has a Tafel slope of 81 mV·dec−1 (10 mA·cm−2) with a lower overpotential (225 mV). Compared with the pristine MOF 2, the performance of MOF II is significantly improved and it can operate stably for a long time. The possible electrocatalytic HER mechanism has been investigated by density functional theory (DFT). The results are expected to provide inspiration for the rational design and development of stable and efficient MOF-based HER electrocatalysts.

Unveiling the dual-state emissive behaviour of 4,6-diarylpyrimidin-2-amines through a plug-and-play approach

We present here a series of 4,6-diarylpyrimidin-2-amine derivatives (5a-j) with tunable optical properties both in the solid and solution states. Our plug-and-play fluorophore design demonstrates that the aryl groups at the 4th and 6th positions of the 2-aminopyrimidine core enable distinct optical characteristics for each derivative. The fluorophore design concept was validated using theoretical and spectroscopic methods. The designed compounds were synthesised in moderate to good yields, and their structures were confirmed via IR, NMR, HRMS, and single-crystal XRD analyses. Optical studies revealed that varying the aryl substituents significantly impacts absorption, emission, and bandgap values in both phases. The absolute quantum yields (ϕF) of the synthesised derivatives ranged from 8.11 to 71.00% in DMF and 5.86–29.43% in thin films, with fluorescence lifetimes (τ) between 0.8 and 1.5 ns in DMF and 0.63–3.16 ns in films, respectively. CIE (Commission Internationale de l’Éclairage) diagrams indicate blue-green emission for 5a-j in the visible spectrum. The electrochemical analysis confirmed that the HOMO/LUMO (Highest Occupied Molecular Orbital/Lowest Unoccupied Molecular Orbital) energy levels can be modulated by altering the substituent rings. These results highlight the dual-state emission properties of 2-aminopyrimidine fluorophores, demonstrating their potential for a wide range of optoelectronic and advanced applications.

Synthesis of Indenoquinoxalinone-5(Furano, Pyrano, and Oxepino)- Spiro ethers from Alkenylated Propargyl Ethers of Indenoquinoxalinone via Ring Closing Enyne Metathesis

A facile and efficient synthetic route for indenoquinoxalinone spiro-oxacyclic systems with small to medium ring sizes has been developed via an efficient ring-closing enyne metathesis (RCEYM) as a key step. The starting material O-alkylated propargylic alcohol of indenoquinoxalinone is synthesized via a two-step protocol by 1. propargylation of ketone followed 2. alkenylation of resulted propargyl ethers with alkenyl bromides. Upon being subjected to RCEYM using Grubbs II catalyst, the resulting O-alkenylated propargyl derivative furnished the title spiro-ethereal products in good yield. Spectroscopic data and single-crystal XRD analysis characterized the structures of the products. A plausible mechanism is provided.

Synthesis of tetraphenylphosphonium/polysulfide hybrids and their temperature-induced switchable WORM/flash electrical memory behavior

The development of innovative non-volatile storage materials is essential for the progression of next-generation high-performance storage devices. In this study, a hybrid material (Ph4P)2S7 was synthesized, and single crystal structure analysis demonstrated that the organic tetraphenylphosphonium cation (Ph)4P+ adopts a regular tetrahedral conformation and forms one-dimensional chains through CH···π interactions. The (S7)2- anion, characterized by quasi-bicentric symmetry and a right-handed helical cluster, is confined within the one-dimensional quantum well established by the (Ph)4P+ cation chain in the organic matrix. A device composed of FTO/(Ph4P)2S7/Ag was fabricated through spin-coating, demonstrating remarkable temperature-induced switchable binary write-once-read-many-times (WORM)/Flash electrical memory behavior. At room temperature, the material demonstrated nonvolatile binary WORM-type resistance switching behavior with a switching ratio of 1.95 × 103 and an onset voltage of 1.01 V. Conversely, at 150 °C, it transits into binary Flash-type resistance switching behavior characterized by current ratio of 3.34 × 102 and onset/reset voltages of 1.05/−1.99 V. The mechanism underlying binary resistive switching is identified as spatial charge-limited charge capture. Furthermore, the observed reversible transition between WORM- and Flash- type electrical memory behavior at elevated temperatures can be attributed to lattice expansion of the (Ph)4P+ cations at high temperatures, resulting in denser packing of organic molecules and deeper trapping potential wells for electrons within the active layer. This study provides theoretical insights into developing novel high-performance information storage materials.

Molecular engineering to design high-performance AIEgens: Optical properties, LED devices and water detection

The development of highly fluorescence quantum yield (ΦF) materials in aggregate state is persistently pursued. Herein, the intramolecular-lock strategy was introduced to design high-performance AIE luminogens (AIEgens). Using the benzophenone (BP) and fluorenone (FO) skeleton as the electron-acceptor with electron-donator triphenylamine designed and synthesized two types of AIEgens named BP-TPA and FO-TPA. Making this small adjustment led to notably distinct optical characteristics for BP-TPA and FO-TPA. BP-TPA and FO-TPA showed aggregation-induced emission (AIE) characteristics, with no emission in solution but demonstrating increased emission when aggregated. However, intramolecular-lock strategy design of FO-TPA shows higher ΦF in aggregate and solid state, and the αAIE (I/I0) is 5 times that of BP-TPA. Studied detail in X-ray single crystal analysis, mechanofluorochromism, and theoretical calculations demonstrated that appropriate intramolecular-lock strategy use in designed AIEgens can effectively increase molecular planarity, reduce intramolecular torsion, and make molecular packing tighter in aggregate, show higher ΦF. The outstanding optical properties of FO-TPA make for promising applications in LED devices. BP-TPA used as a water detector, showing high sensitivity and the limits of detection (LOD) for water are determined to be 0.0075 % in THF, 0.0034 % in EA, and 0.0074 % in Dio. This study offers efficient methods for creating organic luminescent materials with high ΦF and applications.

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 8.91 μM and 17.82 μM 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 293 T cell lines; emphasizing the potential therapeutic uses of the Au(III)-NHC complexes to control bacterial infections.

Features of the Reaction of <i>Ortho</i>-Carboranyl Lithium with 3,6-Bis(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)-1,2,4,5-tetrazine

The action of in situ generated ortho-carboranyl lithium on 3,6-bis(3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazine leads to the formation of bis(ortho-carboranyl)diformylhydrazide as a product of the opening of the 1,2,4,5-tetrazine ring with the release of a nitrogen molecule, while the expected products of ipso-substitution of the pyrazole fragment were not detected. The structure of the obtained symmetrical bis(ortho-carboranyl)diformylhydrazide was established based on NMR spectroscopy, mass spectrometry and single crystal X-ray structural analysis.

Heteroleptic tri- and di-organotin(IV) carboxylates: Synthesis, characterization and anticancer evaluation

Herein heteroleptic tri- and di-butylorganotin(IV) carboxylate complexes with general formula R3SnL(N-N´)/R2SnL2(N-N´) have been synthesized using 3-methylbenzoic acid (L) as primary ligand and N-N´ donor heterocycles namely 2,2′-bipyridine (1 and 4), 1, 10-phenanthroline (2 and 5) and 2,9-dimethyl-1,10-phenanthroline (3 and 6) as hetero-ligands. The as-synthesized complexes were characterized by multitude spectroscopic techniques. Among the synthesized complexes, the complex 5 crystallized in triclinic crystal system and the single crystal analysis revealed that Sn(IV) center is seven coordinated resulting in a pentagonal bipyramidal geometry. The DNA binding affinity of the synthesized complexes was evaluated through UV–Visible spectroscopy, viscometry and theoretically through molecular docking. The results demonstrated that complexes possess high potential to bind with DNA through a spontaneous process. The complexes were tested for anticancer activities and were found to be potent having IC50 values comparable to standard drug Doxorubicin. Furthermore, potent complexes (2 and 6) caused an arrest in synthesis phase and activated intrinsic pathway of apoptosis in treated cancer cells.

Design, Synthesis and Characterization of BODIPY based 1H‐Tetrazole Ligands

Four novel fluorescence active ligands (1‐4) consisting of a 1H‐tetrazol‐1‐yl moiety as coordinating unit and a 4,4‐difluoro‐4‐bora‐3a,4a‐diaza‐s‐indacene (BODIPY) derivative as fluorophore, bridged via alkyl (‐(CH2)n‐, n = 1‑3) or benzyl (‐CH2‐C6H4‐) spacers were designed. Successful synthesis is demonstrated by multinuclear NMR spectroscopy, as well as powder and single crystal XRD analysis. The methylene bridged ligand 2 (4,4‐difluoro‐1,3,5,7‐tetramethyl‐8‐[(1H‐tetrazol‐1‐yl)methyl]‐4‐bora‐3a,4a‐diaza‐s‐indacene) crystallizes in different polymorphs and solvatomorphs, in contrast to the other three ligands, which show no polymorphism under identical conditions. Photophysical studies revealed high fluorescence quantum yields (69 – 95%) in solution for the ‐(CH2)2‐ bridged ligand 3 (4,4‐difluoro‐1,3,5,7‐tetramethyl‐8‐[(1H‐tetrazol‐1‐yl)ethyl]‐4‐bora‐3a,4a‐diaza‐s‐indacene) and the ‐(CH2)3‐ bridged ligand 4 (4,4‐difluoro‐1,3,5,7‐tetramethyl‐8‐[(1H‐tetrazol‐1‐yl)propyl]‐4‐bora‐3a,4a‐diaza‐s‐indacene). Non‐radiative decay due to rotational motion of the 1H‐tetrazol‐1‐yl‐ and/or ‐CH2‐C6H4‐ moiety for 2 and 1 (4,4‐difluoro‐1,3,5,7‐tetramethyl‐8‐[4‐((1H‐tetrazol‐1‐yl)methyl)phenyl]‐4‐bora‐3a,4a‐diaza‐s‐indacene) respectively leads to reduced quantum yields of ≥ 35%. Complete fluorescence quenching upon aggregation is prevented by installation of the sterically demanding 1H‐tetrazol‐1‐yl moiety and a spacer in meso‐position of the BODIPY core to elongate the intermolecular distances between two adjacent BODIPY cores. Detailed photophysical and crystallographic investigations are supported by theoretical calculations.

Metal-free synthesis, single crystal analysis and photophysical behavior of p-terphenyls

A simple and convenient metal-free approach for synthesizing p-terphenyls 7a–f is presented through a carbanion-induced ring transformation reaction involving 6-biphenyl-2H-pyran-2-ones 5 with pyruvic acetyl dimethyl aldehyde 6. Further the prepared dimethoxy p-terphenyls 7b-c,f were converted into diethoxy p-terphenyls 8a-c. The base-mediated ring transformation reactions proceeded smoothly under mild reaction conditions, resulting the formation of ring transformation products 7a-f and 8a-c in good to excellent yields. This synthetic approach allows the incorporation of both electron-withdrawing and electron-donating functionalities into p-terphenyl framework. Moreover, the structure of compound 7a was confirmed by its single crystal X-ray analysis. Additionally, the photophysical properties of synthesized p-terphenyls were analysed using UV-visible and fluorescence spectroscopy. Interestingly, the synthesized p-terphenyls 7a–f showed blue fluorescence in chloroform. The solvatochromic behaviour and concentration studies of compound 7d was also perforemd. Additionally, the thermal stability characteristics of compound 7d was also studied using TG and DTA analysis.

Systematic Synthesis of Thermally Stable Zwitterionic Energetic Materials Based on 4-Hydroxy-3,5-dinitropyrazole.

4-Hydroxy-3,5-dinitropyrazole (HODNP) was investigated as a precursor for synthesizing two thermally stable, insensitive zwitterionic energetic materials. The ability of the hydroxy functionality to carry negative charge was leveraged and further covalently bonded with two positively charged moieties (3,4-diamino-1,2,4-triazole and acetimidamide) via N-functionalization to form zwitterions 2 and 3. Structural characterization and a study of the energetic performance were carried out. The zwitterionic nature of compound 3 was confirmed by single-crystal analysis.

Supramolecular Polymerization of Pseudo[2]rotaxanes Formation of per‐Imidazole Pillar[5]arene‐based Host–Guest Complexations and Halogen Bonding Interactions

AbstractIn this study, we reported the construction of 3D supramolecular polymeric networks using per‐imidazole pillar[5]arene (DIMP5) as a host and 1,4‐diiodotetrafluorobenzene (L) as a halogen bond donor in chloroform. The supramolecular polymerization process was characterized by 1H NMR, 19F NMR spectroscopy, and X‐ray single crystal analysis. The C─I⋯N distance (2.78 Å) and C─I⋯N angle (177°) clearly indicated the formation of halogen bonds in the crystal structure. Meanwhile, by introducing adiponitrile (G) as the guest, a supramolecular polymerization of pseudo[2]rotaxanes was also prepared, which was driven by DIMP5‐based host–guest complexations and halogen bonding interactions.

ZnFe2O4 Assisted Facile Green Synthesis, Structural Conformation, In-Silico and In-vitro Antimicrobial Exploration of some Piperidine Moiety Schiff's Bases

The sustainable greener synthesis and characterization of piperidine Schiff bases are described, utilizing the condensation of different aromatic aldehydes with 4-amino-N-benzylpiperidine catalyzed by ZnFe2O4 under microwave irradiation. The reaction afforded the target compounds with an excellent yield (98%), highlighting the efficiency of the catalyst. Structural elucidation was accomplished through spectral and single-crystal analysis. Characterization by FT-IR, 1H, and 13C NMR spectroscopy characterized the structure of products. Single-crystal X-ray diffraction revealed compound 3a exhibited a monoclinic crystal system with C12 space group, while compounds 3e and 3f displayed a triclinic space group of P-1 and P12/c with stable Z configurations and intermolecular hydrogen bonding interactions. Molecular docking studies exhibited the binding affinities with proteins, complemented by favorable pharmacokinetic properties. Computational approaches including DFT and Hirshfeld surface analysis were used to estimate the electronic states and molecular characteristics of the compounds (3a-f). Furthermore, the synthesized compounds also exhibited significant antibacterial and antifungal activities, revealing their potential as long-term, effective antimicrobial agents and highlighting the relevance of structure-activity connections for future research.

Synthesis and structural characterization of a new colchicine monosquarate-amide derivative

Colchicine is a compound isolated from Colchicum autumnale, which is characterized by high anticancer activity. A new amide derivative of colchicine with a squaric acid ester skeleton has been synthesized by the reaction between deacetylated thiocolchicine and diethyl ester of squaric acid. The synthesis under optimized reaction conditions gave the desired product (colchicine monosquarate-amidoester - 5) in the excellent yield of 90%. This compound crystallizes in the non-centrosymmetric space group P21 of the monoclinic system as dihydrate (5‧2H2O) which was confirmed by the X-ray analysis of the single crystal at room temperature. As the temperature decreases to 100 K, the crystal partially loses water that was also confirmed by X-ray single crystal analysis. The obtained amidoester 5 has been analyzed by NMR (1D and 2D), FT-IR and ESI-MS spectroscopy. At room temperature the 1H and 13C NMR spectra showed doubling of signals, which suggested that in the solution, the product existed as rotamers. This hypothesis was confirmed using variable–temperature (VT) 1H NMR and 13C NMR spectroscopies.

Synthesis and Bioactivity Assessment of N-Aryl-Azasesamins

Sesamin, a tetrahydrofuran lignan, has gained significant attention over the past few decades due to its versatile medicinal activities. However, until now, the research on sesamin analogues has not been explored extensively. In this study, a series of new N-aryl-azasesamins were synthesized for the first time using sesamin as a raw material. The mechanism of the key breakage of the ethereal bond of the tetrahydrofuran ring in sesamin has been studied. The configuration of C6 in N-aryl-azasesamins was confirmed through NMR and X-ray single crystal refraction analyses. The results showed that the configuration of N-aryl-azasesamins was opposite to sesamin in C6. Subsequently, the N-aryl-azasesamins were evaluated for their antifungal and antitumor activities via micro-broth dilution and MTT assays. It was observed that none of the N-aryl-azasesamins exhibited inhibitory activity against the growth of C. albicans and C. neoformans at a concentration of 100 μg/mL. Most analogues showed no activity against HepG2 cells. However, 21c and 21k demonstrated antitumor activity after 24 h of incubation with IC50 values of 6.49 μM and 4.73 μM, respectively. These results suggest that some N-aryl-azasesamins exhibit significantly enhanced antitumor activity compared with sesamin.

Discovery of ent-kaurane diterpenoid glucosides as potent analgesics from the leaves of Pieris formosa

To search for structurally novel analgesics from Ericaceae plants, the leaves of Pieris formosa collected at Yichang, Hubei, China, were phytochemically investigated for the first time. A total of fifteen ent-kaurane diterpene glucosides (1–15) including twelve new ones, named forminosides A–L (1–12), were isolated. Their structures were elucidated by comprehensive spectroscopic data analyses, quantum chemical calculations (13C NMR and ECD calculations and DP4+ analysis), and chemical methods. The absolute configures of 1–3, 5–8, 11, and 13 were further determined by single-crystal X-ray diffraction analysis. Forminoside A (1) represents the first 3α-(β-d-glucopyranosyloxy)-11,16-epoxy-ent-kaurane diterpenoid bearing a unique 12-oxa-pentacyclo[9.3.3.01,10.04,9.013,16]heptadecane core. Forminoside J (10) is the first 17-nor-ent-kaurane type diterpenoid from Ericaceae family, while forminoside L (12) represents the first example of 4,5-seco-ent-kaurane diterpenoid glycoside bearing an unusual α-hydroxyl-α,β-unsaturated ketone block. Notably, the structure of mollisside A was revised to 3β-(β-d-glucopyranosyloxy)-16β,17-dihydroxy-ent-kaurane based on the NMR and single-crystal X-ray diffraction data analysis of forminoside C (3). All the isolates 1–15 showed potent analgesic activity in the HOAc-induced writhing test in mice. Among them, compounds 1–3, 5–12, and 15 exhibited significant analgesic effects at a dose of 5.0 mg/kg with the inhibition rates over 50%. Compounds 1, 5, 7, and 9–12 still displayed significant analgesic effects with the inhibition rates exceeding 50% at a lower dose of 1.0 mg/kg. Forminosides J (10) and L (12) still showed significant analgesic potency even at a lower dose of 0.2 mg/kg, comparable to that of the positive control, morphine. This is first report of the analgesic activity of 11,16-epoxy-ent-kaurane diterpenoid. A preliminary structure–activity relationship was explored, providing new clues to design novel analgesics based on the ent-kaurane and related diterpenoids.

Dual drug molecular salt of antibacterial: Formulation, physicochemical properties study, theoretical calculations and evaluation of antibacterial activity

A molecular salt combined with the fluoroquinolone antibacterial gatifloxacin (GAT) and the sulfonamides antibacterial sulfamerazine (SMZ) is designed and synthesized successfully, which is the first report of the dual-drug cocrystallization of gatifloxacin. The precise structure of the acquired molecule salt GAT-SMZ has been characterized via single crystal X-ray diffraction and other techniques. Single crystal diffraction analysis displays that due to the transfer of protons from SMZ to GAT, the molecular salt of GAT-SMZ is formed, and the supramolecular network is dominated by charge-assisted one-dimensional hydrogen bond chain and two-dimensional accumulation layer in the crystal. Such structural feature endows molecular salt with superior physicochemical properties, including enhanced solubility and permeability. More importantly, the superior pharmaceutical performances of the dual-drug salt resulted in enhanced antibacterial activity against the tested strains. These observations are strongly supported by theoretical studies based on Hirshfeld surface and molecular docking analyses. Thus, this contribution not only highlights the validity of combining theory with experiment to drive the problem of physicochemical properties of drugs through co-crystallization methods, but also fills in the previous studies gatifloxacin dual-drug salt synergistic antibacterial research blank.

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