Title Material Research Articles

Rac-2-(2′-Ferrocenyl-2′-hydroxy-n-propyl)-1,3-benzothiazole

The synthesis and characterisation (UV-Vis, IR, HRESI-MS, 1H and 13C NMR spectroscopies, electrochemistry) is reported of the novel title material (1: alternatively named rac-1-(2′-benzothiazolyl)-2-ferrocenyl-2-propanol): a rare example of a ferrocenyl-benzothiazole hybrid species. Compound 1 is produced by the low temperature reaction of acetylferrocene (3) with a solution of the methyl anion derived via the deprotonation of 2-methyl-1,3-benzothiazole. The yield of 1 is moderate (34%) after purification and is an air and thermally stable solid under ambient conditions. Attempts to sublime 1, however, result in decomposition with one of the products being identified (NMR) as 3. The spectroscopic features of 1 are presented. Attempts to obtain suitable crystalline material of 1 for a single crystal X-ray diffraction study were unfortunately unsuccessful. Compound 1 also does not form stable coordination complexes with various metal salts (e.g., Ni[2+], Co[2+], etc.) under the conditions tested.

La3+ doped CaCu3Ti4O12 ceramics: Investigation of its microstructural and dielectric properties against varying sintering durations

This article reports the relationship between microstructure and dielectric properties of the title material were prepared through combination of solid-state and sol–gel methods and then sintered by varying durations. XRD indicates Im-3 space group with a body centred cubic structure, and Rietveld refinement analysis showed good fits for all samples, with R-factors below 10 % and GoF less than 2. The XPS analysis revealed the existence of Ca 2p, La 3d, Cu 2p, Ti 2p, O 1s, and C 1s retained their correct oxidation states. SEM results show grain sizes of 1.10 (±0.25) μm, 1.24 (±0.10) μm, and 1.75 (±0.31) μm for 8, 12, and 16 h of sintering, respectively. EDS analysis confirms the presence of Ca, Cu, Ti, La, and O, indicating the purity of the ceramics. As the sintering duration increases, grain enlargement consistently leads to higher εr values with very low tanδ. At a low frequency of 50 Hz, εr increases with sintering duration, reaching values of 5.65 × 103, 5.90 × 103 and 9.94 × 103. Meanwhile, tanδ remains significantly low (<0.1) at 1 kHz. The Nyquist plots demonstrate deviation from Debye type relaxation with NTCR behaviour. The frequency-dependent AC conductivity follows Jonscher’s power law, with activation energy values of 0.44 eV, 0.46 eV, and 0.49 eV for ceramics sintered for 8, 12, and 16 h, respectively.

Anomalous bond lengthening in compressed magnetic doped semiconductor Ba(Zn0.95Mn0.05)2As2

Applying pressure has been evidenced as an effective method to control the properties of semiconductors, owing to its capability to modify the band configuration around Fermi energy. Correspondingly, structural evolutions under external pressures are required to analyze the mechanisms. Herein high-pressure structure of a magnetic doped semiconductor Ba(Zn0.95Mn0.05)2As2 is studied with combination of in-situ synchrotron X-ray diffractions and diamond anvil cells. The materials become ferromagnetic with Curie temperature of 105 K after further 20% K doping. The title material undergoes an isostructural phase transition at around 19 GPa. Below the transition pressure, it is remarkable to find lengthening of Zn/Mn−As bond within Zn/MnAs layers, since chemical bonds are generally shortened with applying pressures. Accompanied with the bond stretch, interlayer As−As distances become shorter and the As−As dimers form after the phase transition. With further compression, Zn/Mn−As bond becomes shortened due to the recovery of isotropic compression on the Zn/MnAs layers.

Synthesis, structural examination, molecular interaction analysis, invitro and insilico anticancer activity investigation of a new curcumin derivative: 1- (4 – chlorobenzoyl) - 3, 5 - bis ((E) - 4 - methoxybenzylidene) piperidin - 4 – one

The title material, C28H24ClNO4, was synthesized using the Claisen-Schmidt condensation reaction and Schotten-Baumann reaction methods and crystallized. Geometrical parameters were determined for the grown crystal using the Single Crystal X-Ray Diffraction (SCXRD) technique. The title compound has been characterized and anzalyzed for its optical properties via1H1 and 13C NMR, FT-Raman, and FT-IR, UV and PL spectra. The melting point and thermal stability have been investigated using TG/DTA thermograms.Hirshfeld surfaces were developed in order to observe and quantify short contacts, CH…π and π...π stacking interactions. To determine how various interactions influence the overall Hirshfeld surface, 2D fingerprint plots were created, and it was discovered that the H…H contact's contribution was the most significant. Cytotoxic effect on HEK293 cell lines was performed and found to be highly toxic. To determine the compound's efficacy as an anticancer agent, a research was conducted using MCF-7 cell lines. Molecular docking simulation revealed that the title material (ligand) fits well at the active site of the target protein with PDB ID: 1M17. Pharmacokinetic, and ADMET properties revealed that the compound is exceedingly orally active, and after further biological and pharmaceutical investigations, the compound can be recommended as a drug candidate.

Experimental investigation of structural, morphological, and optical characteristics of SrTiO3 nanoparticles using a shock tube for photocatalytic applications

Abstract We investigated the role of dynamic shock waves in perovskite SrTiO3 (STO) material. XRD, FE-SEM, EDAX, FTIR, UV-DRS, XPS, and Raman spectroscopy were all used to examine the title material. When perovskite sample was loaded with shocks, its diffraction pattern did not show any crystal structure changes. The FE-SEM results suggest that the grain size increased linearly with the number of shocks. We used energy-dispersive X-ray spectroscopy to perform elemental analysis; results confirmed that SrTiO3 NPs were indeed present. Although the impulse of the shock wave changed the optical characteristics, it did not affect the molecular structure. To find the optical band gap energies of untreated and shocked NPs, Tauc plot relationships were used. The band-gap energies got smaller as the shock pulse became more substantial. The impact of shock waves caused oxygen vacancies and surface defects, lowering band gap energy. The test for photocatalytic testing showed that SrTiO3 NPs that are loaded with shock waves worked much better when they were exposed to visible light. The characteristics, including stress, strain, and bond length, were found to significantly influence photocatalytic applications. In addition, attempts were made to provide a viewpoint for future study. Overall, the objective of this research was to provide valuable insights for experts engaged in the field of SrTiO3.

High-pressure synthesized perovskite-type CeTaN&lt;sub&gt;2&lt;/sub&gt;O and its magnetic and electrical properties

Recently, it has been discovered that the &lt;i&gt;AB&lt;/i&gt;(N,O)&lt;sub&gt;3&lt;/sub&gt;-type perovskite oxynitrides exhibit excellent dielectric, ferroelectric, and photocatalytic properties, promising for applications in the fields of optoelectronics, energy storage, and communication. Due to the differences in charge, ionic radius, and covalent bonding between N&lt;sup&gt;3–&lt;/sup&gt; ion and O&lt;sup&gt;2–&lt;/sup&gt; ion, the N substitution for O enhances the &lt;i&gt;B&lt;/i&gt;(N,O)&lt;sub&gt;6&lt;/sub&gt; octahedron tilting, giving rise to exotic properties and functionalities. However, the current fabrication process for this type of material is rather time-consuming, leading to products with an appreciable quantity of impurities. In this study, using oxide precursors and sodium amide as the nitrogen source, high-purity perovskite-type oxynitride CeTaN&lt;sub&gt;2&lt;/sub&gt;O bulk materials are successfully synthesized under high-temperature and high-pressure conditions provided by a cubic-anvil press. The synthesis time decreases to 1 h, achieving rapid production. The lattice structure and physical properties of the obtained samples are comprehensively investigated. X-ray powder diffraction experiments and subsequent Rietveld refinement indicate that the title material shows an orthorhombic crystal structure with the space group of &lt;i&gt;Pnma&lt;/i&gt;. The X-ray absorption spectra confirm the charge configuration and the anion composition as Ce&lt;sup&gt;3+&lt;/sup&gt;Ta&lt;sup&gt;5+&lt;/sup&gt;N&lt;sub&gt;2&lt;/sub&gt;O. Magnetization and specific heat measurements reveal that the exchange interactions are mainly antiferromagnetic, with a potential magnetic transition below 2 K. The electrical transport data demonstrate typical semiconductor behaviors, which can be further explained by a three-dimensional variable-range hopping model. Our study paves the way for putting this exotic perovskite oxynitride into practical applications.

A Method Probing High-Temperature Oxidation Behavior of Crystalline Materials.

To date, the oxidation behavior of crystal materials is not fully understood; additional research is needed to understand the oxidation of materials. Herein, density functional theory (DFT) calculations and a 3D kinetic Monte Carlo (KMC) model are used to investigate the infiltration and diffusion behaviors of oxygen atoms within the crystal. Oxygen molecules readily adsorbes on crystal surfaces of the material and rapidly dissociates, verified by both first-principles calculations and energy-dispersive spectrometer (EDS) results. The infiltration ability of oxygen atoms into the inner crystal layers is affected by the surrounding oxygen atom, lattice compactness, and other factors. Energy-barrier calculations show that crystal thin/dense layers have significant effects on the crystal oxidation process, so high-pressure technology is used to investigate this correlation experimentally. KMC calculations and thermogravimetric analyses (TGA) show the infiltration behavior of oxygen atoms in the main crystal plane (211) toward the inner layers has the highest proportion to the actual high-temperature oxidation behavior of the title material. The results of both the KMC calculations and thermal experiments show the material peeled off upon further oxidation, which accelerates oxidation. At the same time, high-pressure treatment increases the oxidation resistance of materials at lower temperatures (<600°C).

Akibat Hukum Materi Muatan Peraturan Negeri yang Tidak Sesuai dengan Judul Peraturan Negeri

Ambon City Regional Regulation number 10 of 2017 concerning the Appointment, Election, Inauguration and Dismissal of the Head of State Government is the legal basis for every implementation of state regulations in Ambon City, this means that every state regulation made must be based on Ambon City Regulation Number 10 of 2017 2017. In making regulations, whether regional regulations or state regulations, appropriate and appropriate adjustments are needed in terms of determining the title and material content contained in the regulation, but it is not uncommon for there to be regulations that are not appropriate. The mismatch between the title of a state regulation and the content of the content material is certainly something that is very contrary to the law which will of course give rise to legal consequences. One of the state regulations which has a different title and content material is the Hative Kecil state regulation Number 6 of 2020 concerning the determination of house points. parents in the Hative Kecil country, with the title determining the terms of the parental home, the content material contained in this state regulation should only be limited to the scope of the parental home in the Small Hative State, but unfortunately the content material contained in the state regulations already covers all matters regarding Small Hative Country, starting from the appointment of the head of government of Small Hative Country, the election of the head of the state government, to the dismissal of the head of the state government, of course it is clear that the title of this state regulation does not match the existing content material, for this reason, this difference is certainly contrary to law and can give rise to legal consequences.

Switchable phase transitions from non-magnetic to magnetic cerium oxide nanoparticles using acoustic shock waves

In the present framework, we report a reversible magnetic phase transition that occurs from a mixed diamagnetic (nonmagnetic) state to a weak ferromagnetic (magnetic) state exhibited by cerium oxide nanoparticles (CeO2 NPs) under shocked conditions wherein the magnetic phase transitions are observed to be switchable phase transitions of mixed diamagnetic - weak ferromagnetic - mixed diamagnetic - weak ferromagnetic for the respective shock pulses of 0, 50, 100 and 150, which is probably reported for the first time, and the observed values of the saturation magnetization are 0.9117, 0.1022, 0.8783 and 3.7780 emu/g, respectively. The possible reasons behind the observed reversible magnetic phase transition are proposed by the outcomes attained from the spectroscopic and microscopic techniques. Based on the obtained analytical results, it is confirmed that the observed room temperature weak ferromagnetism is because of the enhancement of Ce3+ ions (reduction of Ce4+ ions) and oxygen vacancies such that the title material is suggested for the applications of magnetic sensors.

Synthesis, bright red-emitting and low thermal quenching behavior of europium(Ⅲ)-activated sodium borophosphate phosphor

In this work, trivalent europium (Eu3+) activators were incorporated into sodium borophosphate Na3B6PO13 via replacing Na+ ions. The large band gap is verified via the experimental diffuse reflectance data and theoretical calculations. The concentration quenching with the optimal 13 % Eu3+activators is caused by quadrupole–quadrupole interaction. A vibrant red-emitting behavior is illustrated when excited at 394 nm. For Na3B6PO13:13 %Eu3+, the low thermal quenching behavior (86 %@423 K) and good chromaticity stability (0.0073@473 K) is revealed. Finally, we utilize the red-emitting material to construct a white light-emitting diodes, producing the low correlated color temperature (4250 K) and satisfactory color rendering index (82). The title material exhibits promise for illumination application.

Synthesis, crystal structure study, thermal, Hirshfeld surface, optical and photoluminescence properties of new organic-inorganic hybrid material: (C6H5CH2N(C2H5)3)[Cd3Cl7

This work describes a new two-dimensional chlorocadmate (II) compound formulated us (C6H5CH2N(C2H5)3)[Cd3Cl7] has been synthesized by slow evaporation method at room temperature and characterized by single-crystal X-ray diffraction. Structural analysis reveals that this compound crystallizes in the triclinic system with centrosymetric P−1 space group. The molecular arrangement of the crystal displays a two-dimensional (2D) structure which consist in one (C6H5CH2N(C2H5)3)+cation and one anionic layers [Cd3Cl7]‒. The various components are interconnected through non-classical C–H…Cl hydrogen bonds, Coulombic attractions, and van der Waals interactions, which collectively secure the unity and stability of the crystal arrangement. This interaction ensemble contributes to the formation of a three-dimensional (3D) supramolecular network. The examination of the crystal structure provides a new interesting example of covalent polymeric layers of [Cd3Cl7]n. The intermolecular interactions were identified using Hirshfeld surfaces as well 2D-fingerprint plots. Furthermore, Infrared (IR) spectrum was analyzed, confirming the presence of the organic cation. Thermogravimetric analysis (TGA) reveals that the studied compound remains stable up to 266 °C. DSC thermogram shows that it undergoes two endothermic anomalies around 79.6 °C and 139 °C. Diffuse reflectance spectra (DRS) method was used to study the optical properties and shows that there is a strong absorption in the UV region for Cd hybrid. Kubelka–Munk equation has been used to calculate the band gap energy indicating that the material is a direct type (4.25 eV). Photoluminescence spectroscopy (PL) proves that the title material was well structured.

Magnetic properties of S=12 distorted J1−J2 honeycomb lattice compound NaCuIn(PO4)2

The subtle interplay between low-dimensionality and spin correlations can lead to exotic ground states with unconventional excitations in two-dimensional honeycomb-lattice-based quantum magnets. Herein, we present the structural, magnetic, and heat capacity measurements; density functional theory $+$ Hubbard $U$ ($\mathrm{DFT}+U$) based electronic structure calculations; and quantum Monte Carlo simulations for $\mathrm{NaCuIn}{({\mathrm{PO}}_{4})}_{2}$. The structure of $\mathrm{NaCuIn}{({\mathrm{PO}}_{4})}_{2}$ consists of a well-separated, $\mathit{S}=\frac{1}{2}$ distorted ${\mathit{J}}_{1}\text{\ensuremath{-}}{\mathit{J}}_{2}$ honeycomb layer which is a combination of the magnetic couplings ${\mathit{J}}_{1}$ (forming spin dimers) and ${\mathit{J}}_{2}$ (constituting spin chains). At high temperatures, the magnetic susceptibility $\ensuremath{\chi}(T)$ follows paramagnetic behavior with a Curie-Weiss temperature ${\ensuremath{\theta}}_{\mathrm{CW}}\ensuremath{\approx}\ensuremath{-}16$ K, implying the presence of antiferromagnetic interactions. A broad maximum is observed at about $13\phantom{\rule{0.16em}{0ex}}\mathrm{K}$ in $\ensuremath{\chi}(T)$, indicating the presence of short-range spin correlations. The quantum Monte Carlo simulations using the $\mathit{S}=\frac{1}{2}\phantom{\rule{4pt}{0ex}}{\mathit{J}}_{1}\text{\ensuremath{-}}{\mathit{J}}_{2}$ Heisenberg model on a distorted honeycomb lattice are in good agreement with the measured magnetic susceptibility data. The obtained ratio of the exchange couplings ($\frac{{\mathit{J}}_{2}}{{\mathit{J}}_{1}}$) is 2.63, which is consistent with the value obtained from our $\mathrm{DFT}+U$ calculations. The title material undergoes a magnetic long-range order at 0.4 K in the heat capacity, which is suppressed with an applied magnetic field of 10 kOe. The magnetic heat capacity data follow a linear temperature-dependent behavior well above the transition temperature, suggesting the presence of gapless excitations. The observed behavior can be attributed to the presence of low connectivity and weak magnetic frustration in this two-dimensional distorted honeycomb lattice.

Tuning of lower to higher crystalline nature of β-L-Glutamic acid by shock waves

Understanding the crystallographic phase stability and solid – state new phases as well as their functions of materials under shock wave loaded conditions always generate a great deal of special enthusiasm among the researchers due to the emergence of lots of known and unknown behaviors of materials. Hence, such kind of shock recovery experiments is becoming one of the most promising research areas in materials science branch. In the present course of work, we have made systematic investigation for the assessment of crystallographic phase stability of β-L-Glutamic acid crystal under shocked conditions employing X-ray diffraction technique. From the diffraction measurements, it has been observed that the test materials turn from a lower crystalline nature to a higher crystalline nature due to the occurrence of dynamic recrystallization and reduction of structural complexity of the title material. Based on the diffraction assessments, it is confirmed that the test sample has not undergone any crystallographic phase changes even though it has several polymorphs.

Single Crystal Investigations, Hirshfeld Surface Analysis, DFT Studies, Molecular Docking, Physico-Chemical Characterization, and Biological Activity of a Novel Non-Centrosymmetric Compound with a Copper Transition Metal Precursor.

A novel organic-inorganic hybrid non-centrosymmetric superconductor material [2-ethylpiperazine tetrachlorocuprate(II)] has been synthesized and investigated by means of Fourier transform infrared spectroscopy, single-crystal X-ray crystallography, thermal analyses, and density functional theory (DFT) studies. The single-crystal X-ray analysis indicates that the studied compound crystallizes in the P212121 orthorhombic space group. Hirshfeld surface analyses have been used to investigate non-covalent interactions. Organic cations [C6H16N2]2+ and inorganic moieties [CuCl4]2- alternatively connect N-H···Cl and C-H···Cl hydrogen bonds. In addition, the energies of the frontier orbitals, highest occupied molecular orbital, lowest unoccupied molecular orbital, the reduced density gradient analyses and quantum theory of atoms in molecules analyses, and the natural bonding orbital are also studied. Furthermore, the optical absorption and photoluminescence properties were also explored. However, time-dependent/DFT computations were utilized to examine the photoluminescence and UV-vis absorption characteristics. Two different methods, 2, 2-diphenyl-1-picryhydrazyl radical and 2,2-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid radical scavenging, were used to evaluate the antioxidant activity of the studied material. Furthermore, the title material was docked to the SARS-CoV-2 variant (B.1.1.529) in silico to study the non-covalent interaction of the cuprate(II) complex with active amino acids in the spike protein.

Resistive switching of carbon nitride supported ultra-fine lead sulfide based device: Implementation of a 8-bit memristor

Resistive switching refers to a physical phenomenon where dielectric materials suddenly change their resistance under the action of an electric field. Here, a high temperature in-situ route was implemented to synthesis of lead sulfide nanoparticles, embedded on the carbon nitride matrix, CNLS, that exhibited bipolar resistive switching (BRS) property. The electron transport property of the device, made with the hybrid system (CNLS), was explained by Poole-Frenkel (PF) emission and Ohmic mechanism for the low conductance state (LCS) and high conductance state (HCS), respectively. The stability and nonvolatile performance of the low and high conductance states were examined and the device showed an average ON-OFF ratio in the order of 4 × 105. The Write-Read (1)-Erase-Read (0) cycle revealed a moderately good resolution between 2-Read operations (R0 & R1) for the CNLS based device. A 8-bit memory device made with the title material that successfully stored, process and recovered the binary information.

A New Non-linear Stilbazolium Derivative Crystal of 4-[2-(3 Methoxy-phenyl)-vinyl]-1-methyl-pyridinium+ Iodide− (MMPI): Analysis of Its Structural, Surface, Optical and NLO Properties

New organic stilbazolium family of 4-[2-(3 methoxy-phenyl)-vinyl]-1-methyl-pyridinium+ iodide− (MMPI) was successfully synthesized using the condensation reaction method. The recrystallization process was carried out to improve the purity of the synthesized material, and MMPI and grown into a single crystal by the solvent evaporation method. The solubility of the (MMPI) material was taken at different temperatures with a mixture of solvent Methanol: Acetonitrile (1:1). The grown MMPI crystal structure and cell parameters were solved via single crystal X-ray diffraction analysis. The structural formation of the title material was also confirmed by Nuclear Magnetic Resonance spectroscopic (NMR) studies. The experimental vibrational bands in the synthesized material have been assigned by Fourier Transform Infrared (FT-IR) spectrum analysis. From the optical analysis, the grown crystal’s lower cut-off wavelength, transmittance range, and optical band gap were calculated. Chemical etching analysis was carried out on the grown crystal surface (MMPI) to study the surface property of the grown MMPI crystal. Along with etching, atomic force microscope (AFM) and scanning electron microscope (SEM) were also used to analyses the grown MMPI crystal surface. Hirshfeld surface analysis was used to analyses the intermolecular interactions. HOMO and LUMO energies were calculated theoretically using the Gaussian View 6 programmer. The chemical activity was evaluated via the molecular electrostatic potential using the density functional theory (DFT) method. The third-order nonlinear optical parameters of the title crystal were evaluated at He-Ne laser (632.8 nm) source with the single beam Z-scan technique. In addition, it shows significant reverse saturable absorption and self-defocusing.

Design of NiO @ SiO2 core shell nanocomposites and unveiling their dielectric behavior under diverse frequency and temperature regime

NiO@SiO2 core–shell nanocomposits (CSN) were prepared using co-precipitation cum stober method. Powder XRD analysis, FT-IR and FT-Raman studieswere employed to comprehend the crystalline nature, surface functionality, and molecular structure of the title material. TEM and XPS studies were performed to confirm the formation, cationic distribution and electronic states of the title material. The impedance properties were examined with respect to frequency (1 Hz–1 MHz) at selected temperatures (323 K- 673 K) in steps of 50 K. The complex impedance plot was utilized to delineate the contribution of grain and grain boundary resistances. Nyquist plots of impedance and modulus indicatednegative temperature coefficient of resistance behaviorand non-Debye type of relaxation. The conductivity spectra were analyzed using the universal Jonscher power law σac = σdc + Aωn, and the activation energy was found to be 0.34 eV from Arrhenius plot.

Investigation on effect of sintering temperature on structural, morphological and magnetic properties of pure and tin doped nickel ferrites for soft magnetic device applications

Based on the importance of the understanding of the ferrite material properties at high temperature conditions, the present authors made re-investigation for pure and tin doped nickel ferrite materials at sintering temperature conditions such as 900 to 1200°C with 100 deg interval. Crystallographic phase stability and grain size effects of pure and doped test samples with respect to temperature are evaluated by powder X-ray diffractometer (PXRD). Surface morphology and magnetic phase stabilities are details are examined by the scanning electron microscope (SEM) and vibrating sample magnetometer (VSM). Fortunately, 1200 deg/C sintered pure and tin doped title material showed the good crystalline nature and high statured saturation magnetization compared to other samples due to the re-crystallization effect taking place by the impact of sintering temperature. The triangle correlation of structural – morphological- magnetic properties is discussed.

Switchable phase transition of crystalline to amorphous state of potassium nitrate single crystal

High-pressure materials science always has a special benchmark in the current research areas wherein dynamic shock waves have also made striking inroads on a par with high-pressure experiments in solids and have marked a tremendous impact in expanding the materials science research both in academics as well as applications point of view. In this context, we report and demonstrate the switchable phase transition of crystalline to the amorphous state of potassium nitrate (KNO3) single crystal at shocked conditions such that the observed results of phase transition have been evaluated by X-ray diffraction (XRD), Raman and optical spectroscopic as well as Field –emission scanning electron microscopic (FE-SEM) techniques. The observed phase transition sequence is crystal-crystal-crystal-amorphous-crystal-glassy crystalline nature that is exhibited by KNO3 crystals with respect to 0, 1, 2, 3, 4, and 5 shock pulses. The formation of amorphous KNO3 is because of the rotational disorder of the oxy-anions of the NO3 units and the positional disorder of potassium ions. Strikingly, to date, it could be the first report of amorphization on KNO3 considering both the static pressure and temperature experiments. Due to the ability of potential switching between crystalline and amorphous states, the title material is a good fit for the applications of optical data storage and molecular switching.

X-ray diffraction, IR spectrum, optical properties, AIM, NBO, RDG, HS, Fukui function, biological and molecular docking analysis of a novel hybrid compound (C9H15N3)[CuCl4(H2O)

The paper reports the preparation and structural characterization of a novel hybrid complex (C9H15N3)[CuCl4(H2O)] grown by slow evaporation technique in aqueous solution at room temperature and characterized by X-ray diffraction, spectroscopy measurement, optical absorption, photoluminescence proprieties, Hirshfeld surface analysis, thermal and biological study. The title organic-inorganic material, (C9H15N3)[CuCl4(H2O)], crystallizes in monoclinic space group P21/n. The crystal arrangement consists of [CuCl4(H2O)]n2n− chains spreading alone c axis at x= 1/2 and y= 1/2. To build the three-dimensionality of the structure, the organic cations are linked to the chains through hydrogen bond type N – H···Cl, OW1 – H···Cl and C – H···Cl. The new prepared compound was screened for its antioxidant activity. The Photoluminescence proprieties were also reported. The nature and proportion of contacts and the rapport of enrichment in the crystal packing were studied by the Hirshfeld surfaces. The vibrational properties FT-IR and UV–VIS spectral analyses of present compound have been researched by theoretical calculations. Energy gap (Eg) of the molecule was found using LUMO and HOMO calculation. The local reactivity analyses (Fukui functions) were evaluated to identify the reactive sites in the protonated organic part. Intermolecular interactions were analyzed by molecular electrostatic potential surface (MEPS), the reduced density gradient (RDG), natural bond orbital (NBO) and topological AIM are reported. The thermal analysis (ATD/TG) reveals the decomposition of title compound. The NBO analysis of title compound shows that the maximum energy is equal to 37.61 Kcal.mol−1 confirmed the charge transfer between organic and inorganic groups. The activation of thermodynamic parameters is calculated by DFT/ B3LYP/LanL2DZ. Photoluminescence measurements (PL) showed two peaks at around 331 and 393 nm. The biological activities of (C9H15N3)[CuCl4(H2O)] were investigated by DPPH and ABTS tests. Finally, docking studies have been conducted to predict 2PPCU anti-tubercular activity and as a potential therapeutic target for anticancer treatment against transaminase- Bio A and VEGFR-2 kinase inhibitor respectively type PDB's.