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Homogeneous thin films of Molybdenum oxide (MoO 3) were grown on quartz and glass substrates using the thermal evaporation method. XRD results showed that the MoO 3 powder has a polycrystalline structure with an orthorhombic crystal system whereas the MoO 3 thin films have amorphous nature. SEM images showed that the MoO 3 thin films have a nearly uniform surfaces with worm-like shape grains. The film thickness influences on the linear and nonlinear optical characteristics of MoO 3 thin films that were examined using spectrophotometric measurements and from which, the linear optical constants of the MoO 3 thin films were estimated. The electronic transition type was determined as a direct allowed one. The values of the optical band gap were obtained to be in the range of 3.88–3.72 eV. The dispersion parameters, third-order nonlinear optical susceptibility, and the nonlinear refractive index of the MoO 3 thin films were determined and interpreted in the light of the single oscillator model. The temperature dependence of the DC electrical conductivity and the corresponding conduction mechanism for the MoO 3 films were investigated at temperatures ranging from 303 to 463 K. [ABSTRACT FROM AUTHOR]

Marijuana and hemp represent two broad classes of Cannabis sativa plants that are distinguished based on the concentration of the psychoactive cannabinoid delta‐9‐tetrahydrocannabinol (Δ9‐THC). In this work, solvent extracts derived from marijuana and hemp were characterized using optical and spectroscopic techniques. The crystalline components of the solvent extracts were first analyzed using polarized light microscopy to determine optical properties, namely, crystal system, optical sign, and principle refractive indices. Crystals from the marijuana‐derived extracts exhibited an orthorhombic crystal system and were optically negative, with nβ between 1.6320 and 1.6330 ± 0.0002. In contrast, crystals from hemp‐derived extracts exhibited a monoclinic crystal system and were optically positive, with nβ between 1.600 and 1.6040 ± 0.0002. Crystals were further distinguished through infrared spectroscopy, which highlighted structural differences between the two sample types, primarily based on differences in O‐H stretching. Finally, single‐crystal X‐ray diffraction was used to definitively identify the crystalline components, confirming the presence of tetrahydrocannabinolic acid in marijuana‐derived extracts and cannabidiol in hemp‐derived extracts. Given the differences in crystal structure identified between marijuana‐derived and hemp‐derived solvent extracts, optical characterization provides a screening method to differentiate visually similar samples prior to confirmatory analysis. [ABSTRACT FROM AUTHOR]

Chromium doped Pr0.5Sr0.5Mn1-xCrxO3 (x= 0.0, 0.1, 0.2, 0.3, 0.4) system were synthesized by sol-gel method. The Xray diffraction patterns revealed the formation of single-phase orthorhombic structure (Pnma space group). The crystallite size was observed to vary from 26.12169 nm to 33.19551 nm with Cr doping concentration. The dislocation density was also observed to varied from 0.9074 x 10-3 to 1.4655 x 10-3nm-2 with change in Cr doping concentration. The micro strain was observed to increase from 36.8395 x 10-4 to 46.8197 x 10-4 with change in Cr doping concentration. There was no evidence of characteristic absorbance peaks for all the synthesized samples. The optical energy band gap was calculated using Kubelka-Munk equation based on Tauc's plot and observed in the range 0.52 to 1.12 eV. [ABSTRACT FROM AUTHOR]

The high-temperature superconductor like YBa2Cu3O6.5+δ was prepared by solid-state reaction method at calcination temperatures (900 °C). The crystal structure was confirmed using X-ray diffraction, and it was found that YBa2Cu3O6.5+δ showed orthorhombic phase with lattice parameters (a = 3.82030, b = 3.88548, and c = 11.6835 Å) with space group (Pmmm). The sample was sintered at sintering temperatures (900 °C) for (24 hr). The oxygen excess (δ) was nearly (0.36), which was effective in the appearing superconducting properties. The sample YBa2Cu3O6.86 had a critical temperature of about (92 K). The simulation on the XRD-pattern was necessary to predicate the shape of the unit cell and the position of atoms in the unit cell. The last is very important to find some theoretical date, which are benefit in the predication the conductivity parameters through the sequence's unit cells, which are useful in the conductivity mechanism. This mechanism is depending on the concept of interlayer coupling, so the number of the layers including the unit cell is effective parameter in the conductivity mechanism through the normal resistivity created. [ABSTRACT FROM AUTHOR]

By using the iridium(IV) complex (NBu4)2[IrBr6] (1) as a metalloligand towards a Cu(II) metal ion, three novel Ir(IV) one-dimensional (1D) compounds of formula {IrBr5(μ-Br)Cu(Meim)4}n (2), {IrBr5(μ-Br)Cu(Viim)4}n (3) and {IrBr5(μ-Br)Cu(Buim)4}n (4), [Meim = 1-methylimidazole; Viim = 1-vinylimidazole; Buim = 1-butylimidazole] have been prepared and structurally and magnetically characterised. Compounds 2, 3 and 4 crystallise in the triclinic, monoclinic and orthorhombic crystal systems with space groups P1¯, C2/c and Pccn, respectively. Each Ir(IV) ion in 1–4 is six-coordinate and bonded to six bromide ions in a quasi regular octahedral geometry. In compounds 2–4, the CuII ion shows an axially elongated octahedron with four N atoms, from four monodentate imidazole derivative ligands, that form the equatorial plane and two bromide ions that occupy the axial positions. Cu(II) and Ir(IV) ions are linked through bridging bromide anions generating Ir(IV)–Cu(II) chains [with intrachain Cu(II)⋯Ir(IV) distances covering the range of ca. 5.10–5.42 Å]. In the crystal lattice of 2 and 3 are observed significant intermolecular Ir–Br⋯Br–Ir contacts and π⋯Br interactions, which organize arrangements that contribute to stabilizing the crystal structure of these Ir(IV)-based compounds. DC magnetic susceptibility measurements reveal that 1 displays magnetic behaviour typical of noninteracting mononuclear centres with S = 1/2. Besides, antiferromagnetic behaviour (2 and 3) and ferromagnetic (4) exchange coupling occur between the Cu(II) and Ir(IV) metal ions in the one-dimensional bromo-bridged compounds 2–4. Moreover, the study of the AC magnetic susceptibility shows a field-induced slow relaxation of the magnetisation for 1, indicating the presence of the single-ion magnet (SIM) phenomenon for the magnetically isolated hexabromoiridate(IV) complex. [ABSTRACT FROM AUTHOR]

Novel three dimensional (3D) isostructural lead(II) halide coordination polymers [Pb(INO)X]n (X = Cl (1), Br (2), I (3); INO = isonicotinic acid N-oxide) have been synthesized via a branched-tube method. The compounds have been characterized by IR spectroscopy and powder X-ray diffraction (PXRD) analysis and their crystalline structures have been determined by single-crystal X-ray diffraction. Isostructural compounds 1–3 crystallize in the orthorhombic crystal system with the Pbcn space group. Two N-oxide groups of INO anions connect to a pair of adjacent Pb(II) ions to create a one-dimensional (1D) infinite zigzag chain and carboxylate groups connect the lead(II) ions resulting in [Pb2O2] units. Nanoplates of compounds 1–3 have also been synthesized under ultrasonic irradiation and characterized by IR spectroscopy, SEM and PXRD. Moreover, compounds 1–3 exhibited reversible solid-state crystal-to-crystal transformation under mechanochemical reactions. The thermal stability of these crystalline materials has been presented. The fluorescence features of these compounds have also been studied in solution for bulk and nanostructures at ambient temperature. [ABSTRACT FROM AUTHOR]

The results of variable-temperature magnetic studies show that the magnetic interaction between the Ln(III) ions in B 3 b , B 5 b and B 6 b is mainly due to antiferromagnetic coupling as well as the depopulation of the Stark levels. The larger I i value of B 5 b compared with that of B 6 b also indicates that the magnetic interactions between the Ln(III) ions in B 5 b are stronger than that in B 6 b . Keywords: crystal structure; ionic liquid; lanthanide-organic frameworks; magnetism EN crystal structure ionic liquid lanthanide-organic frameworks magnetism 149 155 7 03/11/22 20220201 NES 220201 1 Introduction The exploratory preparation and investigation of lanthanide-organic frameworks (LOFs) have captured increasing attention in the last decades, driven largely by their various coordination geometries, peculiar luminescent and magnetic properties, as well as potential applications in gas adsorption, catalysis and additives in metallurgy [[1]], [[2]], [[3]], [[4]], [[5]], [[6]]. Each Gd(III) ion is coordinated to eight oxygen atoms from six carboxylate groups of the BTB ligands and one terminal water molecule, resulting in a distorted bicapped trigonal prismatic coordination geometry (Figure 1). [Extracted from the article]

Adjacent silicon atoms are located in the centre of a 12-verticles polyhedron (Figure 2), but it consists of both europium and silicon, unlike a polyhedron around the Si-Si pairs in Eu SB 5 sb Si SB 3 sb . From the COHP data, it can be concluded that the strongest interactions occur between Si-Si atoms -iCOHP = 1.904 eV (for EuSi) and -iCOHP = 1.927 eV (for Eu SB 5 sb Si SB 3 sb ). 3 Results and discussion 3.1 Crystal structure of Eu 5 Si 3 and EuSi The crystallographic data and details of the data collection from the single crystal of Eu SB 5 sb Si SB 3 sb silicide are listed in Table 1. Keywords: crystal structure; electrochemistry; intermetallics; rare earth silicide; X-ray diffraction EN crystal structure electrochemistry intermetallics rare earth silicide X-ray diffraction 99 109 11 03/11/22 20220201 NES 220201 1 Introduction Generally, the construction of an isothermal section of a multicomponent system gives us knowledge about the possible formation of complex compounds. [Extracted from the article]

By the interaction of [Rh2(COE)4(μ-Cl)2] (COE = cyclooctene) with 1,2-bis[(2,6-diisopropyl phenyl)imino]acenaphthene (dpp-bian) new binuclear complex [Rh2(dpp-bian)2(μ-Cl)2]·2.72CH2Cl2 is obtained. The crystal structure is determined by the single crystal X-ray diffraction analysis. Compound 1·2.72CH2Cl2 crystallizes in the orthorhombic crystal system (space group Pnma) with unit cell parameters a = 51.200(3) Å, b = 22.3795(13) Å, c = 12.8631(8) Å, V = 14739.0(16) Å3, R = 0.0536. Each rhodium atom has a distorted square-planar environment formed by two dpp-bian N atoms and two bridging Cl atoms. Density functional theory calculations predict the existence of two isomers of the [Rh2(dpp-bian)2(μ-Cl)2] complex with similar formation energies. [ABSTRACT FROM AUTHOR]

Based on the first-principles method, we predict two new stable BN allotropes: C12-BN and O16-BN, which belong to cubic and orthorhombic crystal systems, respectively. It is confirmed that both the phases are thermally and dynamically stable. The results of molecular dynamics simulations suggest that both the BN phases are highly stable even at high temperatures of 1000 K. In the case of mechanical properties, C12-BN has a bulk modulus of 359 GPa and a hardness of 43.4 GPa, making it a novel superhard material with potential technological and industrial applications. Electronic band calculations reveal that both C12-BN and O16-BN are insulators with direct band gaps of 3.02 eV and 3.54 eV, respectively. The XRD spectra of C12-BN and O16-BN are also simulated to provide more information for possible experimental observation. Our findings enrich the BN allotrope family and are expected to stimulate further experimental interest. [ABSTRACT FROM AUTHOR]

A comparative analysis of structural and immittance characteristics of bismuth and antimony based fourfold layered perovskites BaBi4-xSbxTi4O15 (x = 1–4), synthesized by high temperature mixed oxide method are reported in this paper. The room temperature XRD data shows single phase orthorhombic crystal system for all the compounds with some variation in lattice parameters. Mostly uniformly and homogeneously distributed grains with a smaller number of voids are observed over pallet surface in SEM micrographs which exposes the good quality of the samples. Immittance spectroscopy indicates the influence of bulk and bulk boundary in the resistive and capacitive properties of the materials. The bulk resistance is found to be very small for when Bi is completely substituted by S band behaves as a good conductor. Negative temperature coefficient of resistance characteristics is observed from the impedance analysis, which confirm the semiconductor characteristics of the materials within the experimental range of temperature. Non-Debye type of relaxation mechanism is seen from the Nyquist plots. From the modulus spectroscopy, the higher capacitive properties are observed at lower temperature. The charge carriers in the samples have long-range as well as short-range ordering which are confirmed from complex impedance and modulus study of the studied samples. [ABSTRACT FROM AUTHOR]

A novel inorganic coordination polymers crystal is grown from ferric sulfate solution under hydrothermal condition in the presence of adipic acid. The single crystal structure analysis shows that 0.5[Fe6(μ3-O2-)2(μ3-OH-)2(SO4)6].2H2O 1 is composed of µ3-O2- and µ3-OH--centered Trinuclear Ferric(III) secondary building units (SUBs) to form two dimensional network, and the lattice parameters are a = 18.223(13) Å, b = 7.670(5) Å, 9.932(7) Å, α = β= γ = 90°, orthorhombic crystal system, Cmc21 space group, V = 1388.3(17) Å3. Squid-VSM magnetic measurement system is used for characterizing the variable temperature magnetic properties measurement of reaction products, and the result indicates that the magnetic susceptibility is obvious reduced with the increasing of test temperature. Noticeably, the higher magnetic susceptibility is acquired at about 0 K. Consequently, the products can be used as a good candidate for magnetic memory materials. [ABSTRACT FROM AUTHOR]

Py-FeO2, Py-FeOOH and ε-FeOOH are important components of mantle and core-mantle boundary. Their physical evolution characteristics at high temperature and high pressure are important for understanding the composition, structure and dynamic process of mantle. The crystal structures and elastic properties of Py-FeO2 and Py-FeOOH at 0-350 GPa and ε-FeOOH at 0-170 GPa were calculated by first principles in this study. The Py-FeO2 and Py-FeOOH belong to the cubic crystal system, their lattice constants decrease gradually with increasing pressure. The ε-FeOOH belongs to orthorhombic crystal system, and its lattice constants decrease with increasing pressure, however, a and b axes bump up at 33 GPa, while c axis swoop at 33 GPa. The cell densities of Py-FeO2, Py-FeOOH and ε-FeOOH increase with pressure, and the relative cell density among these three phases is Py-FeO2 > Py-FeOOH > ε-FeOOH. The bulk moduli of Py-FeO2, Py-FeOOH and ε-FeOOH increase linearly with pressure, and the shear moduli of Py-FeO2 and Py-FeOOH increase linearly with pressure, but the shear modulus of ε-FeOOH mutates at 33 GPa. Py-FeO2 has the highest bulk modulus, and Py-FeOOH and ε-FeOOH have almost the same bulk modulus at high pressures. In addition, Py-FeO2 has the largest shear modulus, and ε-FeOOH has the smallest shear modulus. The compression wave velocities of Py-FeO2, Py-FeOOH and ε-FeOOH decrease gradually with the increasing pressure, while the shear wave velocities of Py-FeO2 increase gradually with the increasing pressure. The shear wave velocity of Py-FeOOH decreases with the increasing depth in the range of 0-2 000 km, and the variation is small in the range of 2 000-6 000 km (5.8 km/s < vs < 6.0 km/s). The shear wave velocities of ε-FeOOH mutate at 33 GPa (about 900 km depth). The wave velocity of ε-FeOOH is the lowest, while that of Py-FeO2 is the highest. Based on comprehensive theoretical calculations, it is found that Py-FeO2 and Py-FeOOH have the high density and low wave velocity characteristics, which are consistent with the properties of the mantle ultra-low velocity zone (ULVZs). Py-FeO2 and Py-FeOOH may enrich and sink to the core-mantle boundary after formation, becoming the source of the ULVZs. The hydrogen bond symmetry of ε-FeOOH under 33 GPa may affect the crystal structure of ε-FeOOH, the atomic interactions of ε-FeOOH, and then the elastic properties and seismic wave velocity of ε-FeOOH. [ABSTRACT FROM AUTHOR]

X-ray powder diffraction and Raman scattering of LiTaO3 (LT) and (Li,Mg)TaO3 (LMT) have been measured under pressure up to 46 GPa. Above 30 GPa, the ferroelectric rhombohedral phase (R3c, Z = 6) of LiTaO3 transforms to a paraelectric orthorhombic phase (Pnma with Z = 4) with a large hysteresis. Rietveld profile fitting analysis shows that the Li-O bond is compressed and approaches that of Ta-O with pressure. The cation distribution analysis of the orthorhombic perovskite structure shows that Li and Ta are located in the octahedral 8-fold coordination sites. Difference Fourier ∣Fobs(hkl)∣ - ∣Fcal(hkl)∣ maps of LiTaO3 and (Li,Mg)TaO3 indicate polarization in the c axis direction and a more distinct electron density distribution around the Ta position for (Li,Mg)TaO3 compared to LiTaO3. The observed effective charges indicate that for (Li,Mg)TaO3 without vacancies Ta5+ becomes less ionized as a function of Mg substitution. Considering both site occupancy and effective charge analysis, Ta5+ is reduced to Ta4.13+. Mg2+ and O2- change to Mg1.643+ and O1.732 -, respectively. The space- and time-averaged structures of the dynamical vibration of atoms can be elucidated from the electron density analysis by difference Fourier and temperature factors T(hkl) in the structure refinement. The refinement of the temperature factor is consistent with the cation distribution assuming full stoichiometry. The residual electron density induced from the excess electron in (Li,Mg)TaO3 indicates more electrons around the Ta site, as confirmed by the effective charge analysis. Raman spectra of LiTaO3 and (Li,Mg)TaO3 show notable changes over the measured pressure range. Raman peaks centered at 250 cm-1 and 350 cm-1 at ambient pressure merge above 8 GPa, which we associate with the diminishing of difference in distances between Li-O and Ta-O bonds with pressure in both materials. Raman spectra show significant changes at 28 GPa and 33 GPa for LT and LMT, respectively, due to the structural transition from R3c to Pnma consistent with the x-ray diffraction results. [ABSTRACT FROM AUTHOR]

Despite wide studies of Na0.5Bi0.5TiO3, structure of this material and its connection with the observed physical properties still raise numerous questions due to mutually contradicting results obtained. Here, structure and dielectric properties of poled and unpoled Na0.5Bi0.5TiO3-CaTiO3 solid solutions are studied, projecting the obtained concentration dependence of structure and dielectric properties on pure Na0.5Bi0.5TiO3 as the end member of this material group. X-ray diffraction patterns for Na0.5Bi0.5TiO3-CaTiO3 solid solutions reveal dominating of an orthorhombic Pnma phase, even for the compositions approaching the end composition (Na0.5Bi0.5TiO3), whereas structure of pure Na0.5Bi0.5TiO3 can be considered, assuming coexistence of rhombohedral and orthorhombic phases. This allows one to avoid appearance of a large difference of rhombohedral distortions between the unpoled and poled Na0.5Bi0.5TiO3, if the rhombohedral distortion is calculated as for single R3c phase. Features of dielectric permittivity, corresponding to the observed structural phase transition, are identified. It is discussed that the rhombohedral R3c phase is responsible for appearance of the frequency-dependent shoulder of dielectric permittivity temperature dependence, characteristic for unpoled Na0.5Bi0.5TiO3. [ABSTRACT FROM AUTHOR]

X-ray powder diffraction and Raman scattering of LiTaO3 (LT) and (Li,Mg)TaO3 (LMT) have been measured under pressure up to 46 GPa. Above 30 GPa, the ferroelectric rhombohedral phase (R3c, Z = 6) of LiTaO3 transforms to a paraelectric orthorhombic phase (Pnma with Z = 4) with a large hysteresis. Rietveld profile fitting analysis shows that the Li-O bond is compressed and approaches that of Ta-O with pressure. The cation distribution analysis of the orthorhombic perovskite structure shows that Li and Ta are located in the octahedral 8-fold coordination sites. Difference Fourier ∣Fobs(hkl)∣ - ∣Fcal(hkl)∣ maps of LiTaO3 and (Li,Mg)TaO3 indicate polarization in the c axis direction and a more distinct electron density distribution around the Ta position for (Li,Mg)TaO3 compared to LiTaO3. The observed effective charges indicate that for (Li,Mg)TaO3 without vacancies Ta5+ becomes less ionized as a function of Mg substitution. Considering both site occupancy and effective charge analysis, Ta5+ is reduced to Ta4.13+. Mg2+ and O2- change to Mg1.643+ and O1.732 -, respectively. The space- and time-averaged structures of the dynamical vibration of atoms can be elucidated from the electron density analysis by difference Fourier and temperature factors T(hkl) in the structure refinement. The refinement of the temperature factor is consistent with the cation distribution assuming full stoichiometry. The residual electron density induced from the excess electron in (Li,Mg)TaO3 indicates more electrons around the Ta site, as confirmed by the effective charge analysis. Raman spectra of LiTaO3 and (Li,Mg)TaO3 show notable changes over the measured pressure range. Raman peaks centered at 250 cm-1 and 350 cm-1 at ambient pressure merge above 8 GPa, which we associate with the diminishing of difference in distances between Li-O and Ta-O bonds with pressure in both materials. Raman spectra show significant changes at 28 GPa and 33 GPa for LT and LMT, respectively, due to the structural transition from R3c to Pnma consistent with the x-ray diffraction results. [ABSTRACT FROM AUTHOR]

We report the magnetic properties, of nano-crystalline powders Tb1-xYxMnO3 (x=0, 0.1, 0.2, 0.3 and 0.4), as perceived by neutron diffraction, and elucidate the effect of Tb site substitution on the magnetic structure of TbMnO3. All samples crystallized in the orthorhombic structure conforming to space group Pnma, and exhibited an incommensurate collinear antiferromagnetic ordering of the Mn ions below ~40 K. Furthermore, at T≤20 K, all these samples showed a change in magnetic structure (of Mn moments) to a spiral ordering down to 2K, the lowest measured temperature. For the samples with x=0, 0.1, and 0.2, a short-ranged two dimensional (2D) ordering of Tb moments was also observed at 2K. However, for the other samples (x=0.3 and 0.4), no magnetic ordering of Tb moments was found down to 2K. So with Y substitution, a crossover from 2D ordering to a disordering of Tb moments was observed. The moments at the Mn site were found to be lower than the full Mn3+ (4µB) moment for all the samples below 40 K. The magnetic properties of all the samples studied by us in nano form are more pronounced than those of the reported single crystals of same compositions [V. Yu. Ivanov et al., JETP Lett. 91, 392-397 (2010)]. [ABSTRACT FROM AUTHOR]

We report the magnetic properties, of nano-crystalline powders Tb1-xYxMnO3 (x=0, 0.1, 0.2, 0.3 and 0.4), as perceived by neutron diffraction, and elucidate the effect of Tb site substitution on the magnetic structure of TbMnO3. All samples crystallized in the orthorhombic structure conforming to space group Pnma, and exhibited an incommensurate collinear antiferromagnetic ordering of the Mn ions below ~40 K. Furthermore, at T≤20 K, all these samples showed a change in magnetic structure (of Mn moments) to a spiral ordering down to 2K, the lowest measured temperature. For the samples with x=0, 0.1, and 0.2, a short-ranged two dimensional (2D) ordering of Tb moments was also observed at 2K. However, for the other samples (x=0.3 and 0.4), no magnetic ordering of Tb moments was found down to 2K. So with Y substitution, a crossover from 2D ordering to a disordering of Tb moments was observed. The moments at the Mn site were found to be lower than the full Mn3+ (4µB) moment for all the samples below 40 K. The magnetic properties of all the samples studied by us in nano form are more pronounced than those of the reported single crystals of same compositions [V. Yu. Ivanov et al., JETP Lett. 91, 392-397 (2010)]. [ABSTRACT FROM AUTHOR]

We investigate the structural, magnetic, and magnetodielectric properties of DyMn0.5Cr0.5O3. The sample can be indexed with an orthorhombic phase with B site disordered space group Pbnm. The valence state of both Mn and Cr ions are suggested to be +3 based on the results of x-ray photoelectron spectroscopy. Two thermally excited dielectric relaxation at temperatures TN2

We investigate the structural, magnetic, and magnetodielectric properties of DyMn0.5Cr0.5O3. The sample can be indexed with an orthorhombic phase with B site disordered space group Pbnm. The valence state of both Mn and Cr ions are suggested to be +3 based on the results of x-ray photoelectron spectroscopy. Two thermally excited dielectric relaxation at temperatures TN23+/Cr3+ ions associated with electron hopping between them are observed. The absence of any noticeable magnetoresistance effect (MR<0.5%) demonstrates that the observed magnetodielectric effect is an intrinsic behavior. These results suggest that DyMn0.5Cr0.5O3 is a magnetodielectric compound, whose dielectric properties are dependence of the applied magnetic field, which exhibits such effects near room temperature and holds great promise for future device applications. [ABSTRACT FROM AUTHOR]

Polymorphism of 1,1‐diamino‐2,2‐dinitroethene (FOX‐7, DADNE) has investigated by X‐ray powder diffraction (XRD), differential scanning calorimetry (DSC), thermo gravimetric analysis (TGA), IR‐spectroscopy. Two previously unknown polymorph modifications of FOX‐7 ‐ ϵ and ζ were discovered. ϵ‐FOX‐7 has prepared by hydrolysis of 2‐(dinitromethylene)‐5,5‐dinitropyrimidine‐4,6(1H,3H,5H)‐dione in a media with pH up 7–8 to Ho≈−3 and 2‐(dinitromethylene)imidazolidine‐4,5‐dione in aqueous ammonia. ϵ‐FOX‐7 is a stable and exists in temperature range 273–378 K. ζ‐polymorph of FOX‐7 can be obtained at ϵ‐FOX‐7 heating to 378–380 K. ζ→ϵ polymorph transition is a reversible and occurs at 361.7±3.1 K. At 433–453 K ζ‐FOX‐7 transforms to γ‐polymorph. ζ→γ phase transition temperature range was determined using IR‐spectroscopy because it is invisible on DSC curves. IR‐spectra of ϵ and ζ polymorphs are significantly distinct from α‐, β‐ and γ‐FOX‐7. ϵ‐FOX‐7, in contrast to monoclinic α‐polymorph, has orthorhombic type of crystal system (space group P212121). Based on received data, new scheme of FOX‐7 polymorph transition is proposed. [ABSTRACT FROM AUTHOR]

In this work, the new compound [HNC5H4B(OH)2–3]2[Pt(CN)4] was synthesized and its crystal structure was characterized by the single crystal X-ray diffraction method. Crystal structure analysis showed in the orthorhombic crystal system of the compound, in the Cmca space group and a= 6.4372(13) Å, b = 14.769(3) Å, c = 19.045(4) Å, α = β = γ = 90°, V = 1810.6(6) ų, Z = 4 crystallization. In the crystalline structure of the compound, [Pt(CN)4]2– anion and [HNC5H4B(OH)2–3]2+ cation interact with N–H⋯NCPt– and strong B(OH)⋯NCPt– hydrogen bonds. Thus, the structure grows in a one-dimension chain structure. A two-dimensional network is formed in the bc plane with the cation molecules directed alternately above and below the glide plane. In addition, hydrogen bond interactions O–H⋯N, C–H⋯O, C–H⋯N and N–H⋯N also hold molecules together. Thus, a three-dimensional packed structure is formed. These hydrogen bond interactions provide the formation of a threedimensional crystal structure and the stability of the lattice structure. [ABSTRACT FROM AUTHOR]

Benzoimidazole compound has been synthesized and structurally characterized by single crystal X-ray diffraction studies, molecular docking and Hirshfeld surface analysis. The title compound C23 H14 N2 crystallizes in the Orthorhombic crystal system with the crystallographic space group of Pna21 with cell parameters a = 9.4472(5)Å, b=9.0556(5)Å, c=18.3755(11)Å, V=1572.03(15)ų and Z=4. The structure exhibits various intra and intermolecular interactions of the type N-H...N. Molecular docking studies of benzoimidazole compound have been executed with Cancer Osaka Thyroid kinease target protein which shows high binding affinity. In addition to this, Hirshfeld surface computational analysis have been carried out to analysis the hydrogen bond interaction. The major intermolecular contacts contributing to the Hirshfeld surface are H...H, H...N and H...C, respectively. [ABSTRACT FROM AUTHOR]

The title compounds were synthesised by the reaction of substituted benzaldehyde with dimedone in presence of liquid ammonia in a water–ethanol system. The yields of the synthesised products were 93 and 87%, respectively. Single crystals were obtained after chromatographic purification technique at the same temperature and under the same solvent conditions. The compounds 3a and 3b crystallize in orthorhombic and monoclinic crystal system in Iba2 and P21/c space groups. The aryl rings of both compounds 3a and 3b are oriented orthogonal to the plane of the pyridine ring with dihedral angles of 86.61° and 87.28°, respectively. The central pyridine ring of compounds 3a and 3b takes the shape of a boat and planar conformation, respectively. Crystal structures are stabilized by N–H⋅⋅⋅O, C–H⋅⋅⋅O and C–H⋅⋅⋅F intermolecular interactions. Compound 3a is stabilized by hydrogen bonds, whereas compound 3b is stabilized only by weak intermolecular interactions. [ABSTRACT FROM AUTHOR]

A novel nonlinear optical single crystal of barium (II) 15-crown-5-ether manganese (II)-tetra-thiocyanate (Ba(C10H20O5)2)· (Mn(SCN)4); (BBCMTC) has been grown in a period of 15–20 days by slow evaporation solvent technique with the dimension of 10 × 5 × 2 mm3.Single crystal X-ray diffraction shows BBCMTC crystallizes in orthorhombic crystal system with space group Pnma. In Powder X-Ray diffraction, the hkl plane orientations reveal the phase identification of the grown crystal. The estimated lattice parameters (a = 15.9102 Å, b = 12.6164 Å, c = 18.3959 Å, α = β = γ = 90° and V = 3696.26 Å3) are well-matched in both powder and single crystal XRD. Spectroscopic analysis of FTIR and micro-Raman confirmed the existence of C–N stretching of SCN, C–C stretching of ring, metal–nitrogen bonding and Ba–O groups. BBCMTC possess lower cut-off wavelength of 287 nm and wide optical band gap of 4.1 eV. FE-SEM and optical microscopic studies revealed the presence of voids on the surface of grown crystal and reverse growth rate facets. TG–DTA and DSC measurements revealed that the crystalline compound has better thermal stability (382 °C) than other inorganic–organic crystalline compounds such as CLTC (171 °C) and ACCTC (247 °C). Vickers's hardness test shows the material belongs to soft materials category (n = 3). Variation of dielectric constant and dielectric loss with frequency and temperature was analyzed. Furthermore, dielectric solid-state parameters such as valence electron plasma energy (ħ ω P ), Penn gap (EP), Fermi energy (EF), and electronic polarizability (α) were calculated. The third-order nonlinear optical coefficients such as nonlinear refractive index (n2 = 7.86 × 10− 8 cm2W− 1), nonlinear absorption coefficient (β = 4.50 × 10− 3 cmW− 1) and nonlinear optical susceptibility (χ3 = 11.55 × 10− 5 esu) obtained from Z-scan studies under 785 nm excitation. Therefore, BBCMTC single crystal with higher thermal stability and third-order NLO coefficient finds potential applications in optoelectronics and optical switching device fabrications. [ABSTRACT FROM AUTHOR]

The present article is focused to probe guanidinium benzene-1,2-dicarboxylate (GUBD) crystal synthesized by slow evaporation technique. The synthesized material possesses centrosymmetric structure with Pbcn space group having orthorhombic crystal system. The inter-contacts of the synthesized material have been investigated using Hirshfeld surface analysis and it clearly visualizes that the intermolecular hydrogen bonding takes place for structural stabilization. The functional groups of synthesized material have been affirmed from FT-IR and FT-Raman spectra. GUBD possess cut-off edge at 250 and 272 nm with high optical transparency in the visible-NIR region. The T/G and DTA show studied compound is thermally stable up to 300 °C. The observation of maximum intensity peak for the GUBD crystal at 570 nm pointed out green fluorescence emission. The Vicker's hardness analysis reveals reverse indentation size effect. Dielectric studies of the GUBD crystal were measured. The nonlinear optical measurements on GUBD material confirm the two-photon absorption with reverse saturable absorption behavior and the crystal is potentially sufficient for optical limiting-based laser safety devices. The antibacterial activities of GUBD crystal against strains Escherichia coli, Pseudomonas aeruginosa, and Staphylococcus aureus have been analyzed. Furthermore, the grown GUBD crystal finds potential application in the field of electro-optic device and pharmaceutical applications. [ABSTRACT FROM AUTHOR]

Novel cerium doped (Gd0.99 - x Yx Ce0.01 )2 Si2O7 (x =0. 1, 0. 2, 0. 3, 0. 4, 0. 5, 0. 6, 0. 7) (GYPS∶Ce) scintillation crystals were grown by optical floating zone method, and phase identifications were carried out by X-ray diffraction (XRD). It belongs to orthorhombic of Pna21. Their photoluminescence (PL) and scintillation properties of as-grown crystals were characterized through vacuum ultra-violet ( VUV) excitation and emission spectra, PL decay curves, X-ray excitation luminescence (XEL) spectra, γ-ray pulse height spectra. The emission peaks of VUV and XEL spectra all locate around 360 nm corresponding to 5d→4f transition. The PL decay time of as grown samples are in the range of 29. 1 ns to 32. 9 ns. The scintillation decay time components are in the range of 28 ns to 68 ns and 256 ns to 583 ns. There has energy transfer behavior of Gd3+ →Ce3+ in crystal. [ABSTRACT FROM AUTHOR]

The structure of a binuclear niobium(IV) thiocyanate complex (Bu4N)4[Nb2(μ2-S2)2(NCS)8]·H2O (1·H2O) is studied by X-ray crystallography. Compound 1·H2O crystallizes in the orthorhombic crystal system (space group Pbca) with unit cell parameters a = 23.2139(4) Å, b = 25.2962(4) Å, с = 32.5478(6) Å, V = 19112.8(6) Å3, R = 0.0592. The electronic structures of (Bu4N)4[Nb2(μ2-S2)2(NCS)8] and (Bu4N)4[Nb2(μ2-Se2)2(NCS)8] complexes are investigated by X-ray spectroscopy techniques and compared with the structures of polymeric chalcogenides Nb2S4Br4 and Nb2Se4Br4. By XPS it is shown that effective charges on atoms of the {Nb2(μ-Q2)2}4+ (Q = S, Se) core do not change when passing from Br– to NCS– ligands. The HOMO and LUMO structures of (Bu4N)4[Nb2(μ2-S2)2(NCS)8] and (Bu4N)4[Nb2(μ2-Se2)2(NCS)8] are analyzed by XPS and XANES techniques. The largest contributions of S 3p states of NCS– ligands to the occupied molecular orbitals are found to be near the upper boundary of the valence band while the contributions from dichalcogenide bridging ligands have a more uniform distribution. For the conduction band, the contributions of S 3p states of NCS– ligands are located deeper whereas the contributions from dichalcogenide bridging ligands are near the lower boundary of the conduction band. The interaction of Nb 4d and S 3p/Se 4p states of dichalcogenide bridges for the HOMO has an antibonding character, which is bonding for all the other occupied molecular orbitals and antibonding for all unoccupied molecular orbitals. [ABSTRACT FROM AUTHOR]

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The crystal structure of DyMnO3 (Ln: lanthanide) in the equilibrium state has been reported to be orthorhombic when La3+ to Dy3+, and hexagonal when Ho3+ to Lu3+, are used as Ln3+. However, Kumar et al. reported a two-phase structure of orthorhombic and hexagonal phases is formed in DyMnO3 when it was solidified from an undercooled melt under containerless conditions. To investigate the reason for the formation of this two-phase structure in DyMnO3, the nucleation temperature Tn and the post-recalescence temperature Tpr were measured for the Dy2O3-Mn2O3 system as a function of the substitution ratio for Mn and Dy, x = NMn/(NDy+NMn). As a result, the phase constitution was found to depend on Tn and the amount of undercooling ΔT(=Tpr - Tn); h-DyMnO3 is formed when ΔT is small, and o-DyMnO3 is formed when ΔT is large. Furthermore, when Tn is higher than 1530 K, which is the equilibrium temperature at oxygen partial pressure of atmospheric gas at 105 Pa for the chemical reaction of DyMnO3 + 1/3Mn3O4 + 1/3O2 = DyMn2O5, h-DyMnO3 is formed at x=0.5, while h-DyMnO3 is suppressed at x>0.5, irrespective of Tn. [ABSTRACT FROM AUTHOR]

High-Temperature Superconductors Bi 1. 6 Pb 0. 4 Sr 2 Ca 2 Cu 3 O 10 + δ samples doped with Sm 2 O 3 nanoparticles in different quantities (0.00, 0.02, 0.04 and 0.06), were synthesised. Solid state feedback technique was used to prepare the samples and then characterised. The morphology and structure of the specimens were deployed by scanning electron microscopy (SEM) and X-ray diffraction (XRD) examination. The spectroscopy of the energy dispersive X-ray (EDX) experiment was utilised to obtain the elemental composition of the samples. Resistivity versus temperature measurement in DC mode was employed to estimate the critical transition temperature of each sample. XRD with the Rietveld refinement process revealed that Bi2223 and Bi2212 stages exist mutually in specimens with orthorhombic crystal systems. The lowest percentage of volume fraction associated with the Bi2223 phase belonged to the sample with x = 0. 06 nanoparticle samarium doped. It was detected that with rising samarium content the volume division of the Bi2223 phase decreases but the Bi2212 stage increases compared with the pristine specimen. SEM showed that the shrinkage of grain size occurs when the amount of nano-sized Sm was added to x = 0. 02 sample with lower inter-coupling among superconducting granules. This effect might be verified by SEM and TEM images. EDX exhibited some peaks related to Sm and other elements of the Bi2223 structure. These patterns confirm that all elements associated with the compounds were introduced into the Bi2223 matrix. The critical temperatures such as T c o n s e t , T c P e a k and T c z e r o decreased for Sm doped samples compared with the pure sample. Adding Sm 2 O 3 nanoparticles causes rising calculated density and hole carrier concentration. These outcomes can be interpreted as the allocation of additional positive charges to the CuO2 planes. It is worth mentioning that the superb properties such as high-Tc, high Jc, strong flux pinning, and good thermal stability, for Bi2223 and high breakdown electric field, high dielectric constant, and large bandgap for Sm2O3 are the issues to motivate the author to dope Bi2223 with Sm2O3 NPs. In brief, the electrical, mechanical and structural properties of Sm2O3 NPs doped Bi2223 play the main role in the applications, which drive the investigations to emphasise the synthesis of superconducting samples. [Display omitted] • High-temperature Bi2223 superconducting ceramics doped with Sm 2 O 3 nanoparticles were synthesised. • By inserting the Sm 2 O 3 NPs content Bi2223 phase was reduced and altered gradually to Bi2212 phase. • Dislocation density raised for x = 0. 02 add-on then decreased with the cumulative Sm substance. • T c o n s e t , T c P e a k and T c z e r o decreased with the doping of Sm 2 O 3 NPs. • By rising Sm 2 O 3 NPs hole carrier concentration, h c c increased compared to the pure sample. [ABSTRACT FROM AUTHOR]

• Single crystal XRD of PZ-PSBA crystalline salt was studied. • The Hirshfeld surface 3D visualisation was used to analyse the intermolecular interactions of PZ-PSBA. • Differential scanning calorimetry and thermogravimetric analysis (TGA-DSC) were used to investigate the thermal properties and decomposition behaviour of the crystalline salt. • DFT calculations predicted the chemical properties and reactivity of PZ-PSBA. • Antibacterial inhibitory capabilities and promising activity of PZ-PSBA against the human cervical cancer cell line was exhibited. In this investigation, the target crystalline salt was synthesized by combining 4-phenyl sulfanyl butanoic acid (PSBA) and piperazine (PZ). The process encompassed experimental methodologies, such as Powder X-ray Diffraction (PXRD),Single Crystal X-ray Diffraction (SCXRD), Nuclear Magnetic Resonance (NMR), Infrared Spectroscopy (IR),Thermogravimetric Analysis and Differential Scanning Colorimetry (TGA-DSC), as well as theoretical analyses of the synthesized compound.The crystalline salt was successfully synthesized via the solvent evaporation method at room temperature.PZ-PSBA has an orthorhombic crystal system with space group Pbca and unit cell parameters a = 7.4357(10)Å, b = 9.4853(12)Å, c = 34.299(5), and α=β=γ=90°. We employed the B3LYP functional with 6–311++ G (d, p) as a basis set to geometrically optimize the molecular structure using Density Functional Theory (DFT).The synthesized material inhibits the human colon cancer cell line HT-29, the human lung adenocarcinoma cell line A549, and the human gastric cancer cell line MKN45, with substantial biological effects that have been demonstrated to be effective. According to in vitro and in sillico anticancer studies, PZ-PSBA has better activity against the human cervical cancer cell line (HeLa) and in bioinformatics analysis. PZ-PSBA suppressed pathogenic strains better than its parent chemical and can thus be suggested for the treatment of bacterial infections. [Display omitted] [ABSTRACT FROM AUTHOR]

Picric acid (PA) – polymethyl methacrylate (PMMA) nanofibers were synthesised using electrospinning technique by optimising all the required parameters. The nonlinear optical behaviour of the synthesised nanofibers was investigated along with their preliminary characterisations like morphological, structural, thermal, mechanical, dielectric and linear optical studies. The nanofibers with average diameter around ∼800 nm, were found to crystallise in Pca2 1 space group under the orthorhombic crystal system. The incorporation of Picric acid nanocrystals inside the PMMA nanofibers enhanced their tensile strength. Second harmonic generation imaging of picric acid embedded PMMA nanofibers was done by nonlinear microscopy and the emission was confirmed by power dependence as well as Kurtz – Perry powder technique. Nonlinear absorption studies by Z – scan technique were conducted with a Q – switched Nd: YAG laser and the nanofibers exhibited reverse saturable absorption nature at all the input intensities (0.616 × 1012 W/m2, 1.23 × 1012 W/m2 and 2.46 × 1012 W/m2) and the value of the nonlinear absorption coefficient increased corresponding to an increase in input intensity (0.98 × 10−10 m/W, 1.39 × 10−10 m/W and 1.61 × 10−10 m/W) owing to a sequential two photon absorption. Using the transmittance data optical limiting properties of the nanofibers were also analysed and the limiting threshold values (1.92 × 1012 W/m2, 1.80 × 1012 W/m2 and 1.54 × 1012 W/m2) at respective intensities were extracted. The low optical limiting threshold obtained in the present case confirms that picric acid – PMMA nanofibers can be an assured contender as optical limiters in laser safety devices. • Synthesis of Picric acid (PA) - PMMA nanofibers by electrospinning technique. • Enhancement in the tensile strength of the nanofibers due to PA incorporation. • Confirmation of SHG emission by nonlinear microscopy and Kurtz Perry technique. • Z-scan technique was used to investigate its nonlinear absorption properties. • Sample showed RSA behaviour, thus can be used for optical limiting applications. [ABSTRACT FROM AUTHOR]

[Display omitted] • Crystal structure analysis reveals an orthorhombic crystal system for 1-(carboxymethyl)cyclohexyl methanaminium dihydrogenphosphate. • The presence of phosphate units enhances stability due to structural robustness, while organic components introduce flexibility and specific reactivities. • Integration of inorganic units into conjugated structures impacts electron behavior, offering potential applications in optical nonlinearity. • Hirshfeld surface analysis reveals specific interaction types within the molecules, highlighting H•••H (53.8%), O•••H (42.9%), and O•••O (2.2%) contributions. • Void volume calculations reveal a lack of substantial cavities in the crystal, with electron density exhibiting openness in regions of interspecies approaches. The investigation into the crystal structure of 1-(carboxymethyl)cyclohexyl methanaminium dihydrogenphosphate endeavors to unravel the intricate molecular interactions at play. Utilizing Hirshfeld surface analysis, we delineate the specific types of interactions within the molecules. Fingerprint plots and molecular surface contours (dnorm, di, and de) vividly illustrate the proportional contributions of H...H (53.8%), O...H (42.9%), and O...O (2.2%). Further characterization through FTIR and UV–Vis spectroscopy enhances our comprehension. In contrast, the molecular arrangement's reinforcement stems from the N H... O interaction, leading to a linear chain. Through FTIR and FT-Raman experiments, we discern functional groups, contrasting experimental results with theoretical values. Mulliken atomic charges are meticulously examined, indicating reduced reactivity and heightened stability across diverse environments. Exploration of energy gaps in HOMO-LUMO and Density of States (DOS) spectra reveals coherence, supported by Natural Bond Orbital (NBO) Analysis, accentuating the equilibrium in energy during donor and acceptor transitions. This holistic approach enriches our understanding of the structural intricacies and stability factors inherent in the examined compound. [ABSTRACT FROM AUTHOR]

• A convenient and facile synthesis of 4-bromo aniline based imines (b-d) is accomplished by refluxing 4-bromo aniline with differently substituted aromatic aldehydes in ethanol. • The presence of halogen bonding, Pi...Pi and CH...Pi stacking interactions are distinguishing characteristic of crystal packing in all target compounds. • Hirshfeld surface analysis was also applied to discern the intermolecular interactions. • A theoretical foundation for the logical design of target compounds as possible antifungal agents is provided by the docking data. A convenient and facile synthesis of (E)-N-(4-bromophenyl)-1-phenylmethanimine (b), (E)-N-(4-bromophenyl)-1-(2,4-dinitrophenyl) methanimine (c) and (E)-4-(((4-bromophenyl)imino) methyl)-2-methoxyphenol (d) was accomplished by refluxing 4-bromo aniline(a) with an appropriate aldehyde in solvent methanol. X-ray crystallography, theoretical computations, and spectroscopic techniques were utilized to describe and detect interactions between and among various groups of synthesized imines (b-d). Compound b-d crystallize in monoclinic crystal systems with space groups Pnma, P21, P21/c, and P21/c, respectively, whereas compound a crystallize in orthorhombic crystal systems. To identify the intermolecular interactions, Hirshfeld surface analysis was also used, emphasizing the importance of hydrogen bonding, van der Waals forces, and the impact of substituents. Hirshfeld surface fingerprint plots were used to study crystal packing motifs. Energy frameworks examined the electrostatic energy input that stabilizes solid state structures. Additionally, studies pertaining to the optimization of the structure, frontier molecular orbital (highest occupied–lowest unoccupied) and molecular electrostatic potential calculations were conducted. Lastly, using the membrane protein of the naturally occurring fungus Candida albicans SC5314, molecular docking investigations of compounds a–d were conducted (PDB-ID 7RJE) [ABSTRACT FROM AUTHOR]

• This study employs experimental and computational methods to comprehensively analyze N '-benzylbenzohydrazide (NBBH). • Single crystal X-ray diffraction unveiled the three-dimensional structure and non-covalent interactions, forming the basis for extensive molecular frameworks. • Density functional theory studies, explored the NBBH's electronic structure, and charge transfer properties. • Discussions on reorganization energy provide crucial insights into the stability and conductivity of NBBH. This study presents a comprehensive structural analysis of N'-benzylbenzohydrazide (NBBH) using experimental and computational techniques, shedding light on its non-covalent interactions and charge transfer dynamics. Single crystal X-ray diffraction studies confirm the three-dimensional molecular structure with high precision, revealing an orthorhombic crystal system and non-planarity of the NBBH molecule. Supramolecular interactions, including hydrogen bonds and short intermolecular interactions, are investigated, forming the basis for the assembly of molecular entities into extensive frameworks. Hirshfeld surface analysis provides insights into the intermolecular interactions in the crystal system, with the visualization of hydrogen bonds and short contacts. Energy framework analysis further explores pairwise interaction energies, emphasizing the role of dispersive forces in stabilizing the crystal lattice. Density functional theory studies, including molecular orbital analysis and global chemical reactivity descriptors, offer a deeper understanding of the electronic structure, redox potential, and charge transfer properties of NBBH. Natural bond orbital analysis reveals the charge transfer mechanism within the 1D Hydrogen-Bonded Organic chain, highlighting hyperconjugative interactions contributing to the stabilization of the molecule. Non-covalent interaction analysis using the Reduced Density Gradient method visualizes intra and intermolecular interactions, providing valuable insights into the formation and stability of the 1D network chain in the crystal structure of NBBH. Reorganization energy is discussed in the context of electron and hole transfer processes, emphasizing its importance in understanding the charge transfer dynamics within the molecular framework. The observed inverse relationship between reorganization energy and charge mobility contributes a key insight into the stability and conductivity of the material. The electron charge density distribution analysis, provides a detailed spatial distribution of electrons within the NBBH molecule. The findings have implications for understanding the molecular properties and potential applications of NBBH in various fields. [Display omitted] [ABSTRACT FROM AUTHOR]

The structure and magnetic properties of perovskite chromium oxide YCrO3 and its doping system are systematically studied. Ceramic samples are prepared by solid state method. X-ray diffraction patterns reveal that the materials are orthorhombic structure with space group Pnma. The result of magnetic study of YCrO3 and the doping system show that the antiferromagnetism and ferromagnetism coexist in the system. The magnetism comes from the exchange interactions between Cr ions. The results of magnetothermal curve reveal that all the samples show the negative magnetization induced by temperature and doping at different positions affects the compensation temperature, which is related to the interaction of magnetic ions in the system. The doping of Ce ions in Y-position affects the coercivity of hysteresis loop, but it has no effect on the magnitude of magnetization. While, the doping of Fe ions enhances the antiferromagnetism of the system and makes the magnetization decrease obviously. The phenomenon of negative magnetization in the sample makes it possible for this kind of material to be used in magnetic sensor parts. [ABSTRACT FROM AUTHOR]

4-dimethylaminopyridine lithium nitrate crystal (4-DMAPLN) was synthesized by the slow evaporation solution growth technique. The titular crystal was subjected to various studies to recognize its physicochemical properties. The crystalline nature and orthorhombic crystal system were revealed by single crystal and powder XRD. FTIR spectroscopy study confirms the various modes of vibrations available in the titular crystal. Linear optical studies show the lower cut-off wavelength of 280 nm with an optical bandgap value (Eg) of 4.3 eV. The electrical behavior of the 4-DMAPLN crystal was studied using dielectric studies. The mechanical behavior of the grown crystal was analyzed using the Vicker's microhardness study, revealing that the grown crystal belongs to the hard category. The second-order nonlinear optical (NLO) behavior of 4-DMAPLN crystal was measured using Kurtz–Perry powder techniques and it was found to be 1.17 times higher than reference KDP. Z-scan analysis reveals 4-DMAPLN is a suitable candidate for optical limiting applications. [ABSTRACT FROM AUTHOR]

A complex containing two discrete molecules, [Cu2(bpy)2(4-Ab)2(NO3)(H2O)] and [Cu2(bpy)2(4-Ab)2(H2O)2] and the lattice including three NO3 anions, one 4-Ab, and three H2O molecules (bpy = 2,2′-bipyridine, 4-Ab = 4-aminobenzoate), was prepared and structurally determined using elemental analyses, IR, EPR, UV-visible, and single-crystal X-ray crystallography. X-ray single-crystal structural studies indicated that the [Cu2(bpy)2(4-Ab)2] unit was present in both the crystallographic units. The complex crystallized in an orthorhombic crystal system with space group Pna21, a = 35.004(3) Å, b = 18.4134(16) Å and c = 12.8659(12) Å. In both crystallographic units, the geometry of the Cu(II) ions is distorted square-pyramidal, where both nitrogen atoms from one bpy and two oxygen atoms from two different p-aminobenzoate ions constitute the square plane and the apical positions are occupied by solvent or nitrate oxygen atoms. The geometry optimization of both units of the binuclear complex was carried out by taking the coordinates of the respective X-ray structures using DFT. The binding studies of the copper(II) complex with calf thymus DNA (CT-DNA) were explored by UV-Vis absorption, fluorescence spectroscopic, and cyclic voltammetric techniques. Also, the cleavage of pBR322 DNA with the binuclear copper(II) complex was studied using the gel electrophoresis method. [ABSTRACT FROM AUTHOR]

A Zn(II) complex with two nicotinamide (nia) ligands, two chloride ions, and two co-crystallized nicotinamide molecules, [ZnCl2(nia)2].2nia, was synthesized and characterized on the basis of elemental analysis, spectroscopic techniques (UV-vis, FT-IR, 1H and 13C NMR), conductivity measurements, DFT and single-crystal X-ray crystallography. The complex crystallized in orthorhombic crystal system with pccn space group and cell dimensions: a = 27.1852(2), b = 7.6705(4), c = 12.7502(8) Å and α = β = γ = 90°. Single-crystal structural analysis revealed the presence of a neutral complex having tetrahedral geometry. In this complex, Zn(II) is coordinated to two chloride and two nicotinamide ligands in the coordination sphere and two nicotinamide molecules are co-crystallized. Hydrogen bonding interactions (N-H...O, C-H...O, N-H...N, C-H...Cl) along with π...π bonding interactions (between the coordinated nicotinamide and free nicotinamide moiety) stabilize the crystal lattice. The DFT studies consolidated the experimental findings and provided deeper insight into vibrational spectra, excitation spectra and hydrogen bonding interactions between nicotinamide molecules. The interactions and binding parameters of this complex with bovine serum albumin (BSA) have been probed through absorption and fluorescence spectroscopy which revealed the presence of static quenching mechanism and good binding propensity of the Zn complex. [ABSTRACT FROM AUTHOR]