In this study, we report the synthesis and characterization of a Schiff base ligand bearing a sulfonamide moiety, along with its copper(II) and nickel(II) complexes. The structures of the synthesized compounds were elucidated using ATR-IR, UV–Vis, and NMR spectroscopy, and further confirmed by single-crystal X-ray diffraction analysis. The crystallographic analysis revealed that the nickel(II) complex, [Ni(HL)2], is mononuclear and adopts a square planar geometry, with two bidentate ligands coordinated to the metal center; its crystal structure has already been published at room temperature. In contrast, the copper(II) complex, [Cu(L)2(H2O)2], is built up by two identical units linked through O−H···O hydrogen interaction involving the solvate water molecules; each Cu2+ ion exhibits a distorted square planar geometry with the ligand acting as tridentate through N and O atoms, the fourth site is occupied by water molecules. The antioxidant activity of the ligand and its metal complexes was evaluated through three complementary assays: 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging, Ferricyanide reducing antioxidant power (FRAP), and total antioxidant capacity (TAC). The results demonstrate a notable improvement in antioxidant activity upon complexation. The binuclear Cu(II) complex exhibited the highest antioxidant performance across all assays, in some cases matching or even exceeding that of ascorbic acid. These findings underscore the role of metal coordination, particularly with copper, in enhancing the antioxidant potential of Schiff base ligand-based sulfonamides.
The crystal structure of 2-(2,2,3,3,3-pentafluoropropoxy) ethylammonium iodide (5F-EA-HI) was determined by using single-crystal X-ray diffraction at 100 K. The compound crystallized in the orthorhombic space group Pccn with unit-cell parameters a = 23.911(7) Å, b = 8.880(2) Å, c = 9.451(2) Å, and V = 2006.740(9) Å3 (Z = 8). Its cation, 5F-EAH⁺, adopts an extended conformation in which the pentafluoropropoxy tail is directed away from the ammonium head group, stabilized by a weak intramolecular non-classical C–H···F and an intramolecular classical N–H···O hydrogen bonding. The iodide anion serves as the principal supramolecular acceptor, forming three charge-assisted N–H···I classical hydrogen bondings that assemble the molecules into dimers and rhombic cyclic motifs. In addition, short intermolecular C–F···F–C interactions between neighbouring fluorinated tails generate both Type I and Type II halogen bond geometries, linking adjacent molecules into closed cyclic tetrameric assemblies. Hirshfeld surface analysis quantitatively confirms these intermolecular interactions with percentage contributions. A space-filling analysis of the crystal packing revealed the clear spatial segregation of fluorous, organic and inorganic (iodide-rich) phases, which are usually observed in fluorinated halide perovskites, but not in the organic spacer. These findings demonstrate how weak non-covalent interactions cooperate to direct the solid-state organization of a highly fluorinated ethylammonium salt and suggest that 5F-EA-HI may serve as a structurally well-defined model spacer for the design of moisture-resistant and thermally stable 2D halide perovskites. The 5F-EA-HI salt exhibits, in the solid state, a rich network of non-covalent interactions which include classical N–H···I and N–H···O hydrogen bonds (HBs), a non-classical C–H···F HB, a tetrel bond (TB), and Type I Type II C–F···F–C halogen bonds (XBs).
A new Schiff base compound, (E)-1,5-dimethyl-4-((4-(octyloxy)benzylidene)amino)-2-phenyl-1H-pyrazol-3(2H)-one (I), derived from 4-aminoantipyrine and 4-octyloxybenzaldehyde was synthesized and structurally characterized using single-crystal X-ray diffraction, Hirshfeld surface analysis, NMR and FTIR spectral analyses. The compound crystallizes in the monoclinic space group P21/n and adopts an E configuration about the imine (C = N) bond. Hirshfeld surface analysis was employed to investigate interatomic interactions in the crystal packing, reveals that H…H interactions dominate the crystal stabilization, followed by other major interactions like C…H/H…C and O…H/H…O contacts. NMR and FTIR spectral analyses confirm the formation of the synthesized Schiff base compound (I). Thermal behaviour was investigated and the melting point of the material is found to be 103 °C.
The X-ray single crystal structures of two heterotrimetallic 12-metallacrown-4 complexes are presented: YIIINa(ben)4[12-MCMn(III)N(shi)-4](H2O)4·4DMF·0.88H2O, 1, and YIIINa(2-OHben)4[12-MCMn(III)N(shi)-4](H2O)3.47(DMF)0.76·3.77DMF, 2, where shi3− is salicylhydroximate, MC is metallacrown, ben is benzoate, 2-OHben is 2-hydroxybenzoate, and DMF is N,N-dimethylformamide. In both compounds the metallacrown framework is constructed by four ring MnIII ions and four shi3− ligands. The ring MnIII ions have a tetragonally distorted octahedral geometry due to the presence of a Jahn–Teller axis along the z-direction of the coordination. The central cavity of the MC captures a YIII ion on the convex side of the cavity and a sodium ion on the concave side. In both 1 and 2, the YIII ion is eight-coordinate with a distorted square antiprism geometry. The YIII ion in each structure is also connected to the ring MnIII ions by four carboxylate anions, benzoate (1) or 2-hydroxybenzoate (2). The sodium ion of 1 is eight-coordinate with a severely distorted geometry that can best be described as a biaugmented trigonal prism. For 2 the sodium ion is mainly eight-coordinate, but a partially occupied water molecule occasionally gives the sodium ion a coordination number of nine. The eight-coordinate geometry is again a severely distorted biaugmented trigonal prism, and the nine-coordinate geometry can be described as either spherical capped square antiprism or muffin. A comparison of the structural features of 1 and 2 reveal that the identity of the carboxylate does not significantly alter the structural parameters of the 12-MC-4 framework. For instance, the MC cavity radius of 1 is 0.54 Å and that of 2 is 0.55 Å, and the average cross cavity MnIII-MnIII distance of 1 is 6.51 Å and that of 2 is 6.49 Å. Thus, 1 and 2 demonstrate the ability to alter the metallacrown without drastically changing the core structure, which could lead to the fine-tuning of molecular properties.
The title complex, [(η6-p-cymene)RuBr2(PPh3)] crystallised in the monoclinic space group P 21/n, with unit cell parameters a = 15.5487 (11) Å, b = 9.2286 (7) Å, c = 35.460 (3) Å, α = 90 °, β = 96.048(2) °, γ = 90 °, V = 5059.9 (6) Å3 and Z = 8. The bulky PPh3 ligand exerts moderate steric effect on the metal centre, as reflected by a calculated buried volume of 26.5
In this present study, we have synthesised 7-amino-4-(trifluoromethyl)-2H-chromene-2-one benzamide, and the characterization of the new coumarin derivative was carried out using FTIR, 1H NMR, and 13C NMR spectroscopy. The single-crystal X-ray study showed that the molecule crystallizes in the monoclinic crystal system with the space group P21/c. Hirshfeld surface analysis and interaction energies calculations indicate that the intermolecular C–H···O and N–H···O hydrogen bonds play a role in stabilizing the crystal packing through R21(6) and R21(7) supramolecular synthons, various electronic properties were evaluated. The density functional theory (B3LYP/6-311+G(d,p)) calculation confirmed an excellent correspondence between the optimized geometry and the crystal structure. Further the optimised structure eclctronic properties via frontier molecular orbital analysis. The results of NBO and QTAIM studies shows the presence of charge transfer and hydrogen bonding interactions. The docking study with respect to the protein 1AE1 proved high binding affinity of 9.9 kcal mol⁻1. The predictions for ADMET properties demonstrated good oral bioavailability, and the in vitro antibacterial tests showed considerable biological activity against Gram-positive and Gram-negative bacteria.
A new ytterbium-based coordination polymer, [Yb(HBTMIPA)(H2O)4]n (1) (H4BTMIPA = 5,5′-methylenebis(2,4,6-trimethylisophthalic acid)), was synthesized via the solvothermal reaction of Yb(NO3)3·6H2O and H4BTMIPA in a mixture of N,N-dimethylformamide (DMF) and water. Complex 1 crystallizes in the monoclinic space group C2/c and features a rare infinite 1D wavy chain structure constructed by eight-coordinate YbO8 dodecahedra and triply deprotonated HBTMIPA3⁻ ligands, with the latter adopting a novel μ2-bridging coordination mode distinct from its previously reported behavior in other Ln-based frameworks. Adjacent 1D chains are linked via O–H⋯O hydrogen bonds into two-dimensional (2D) supramolecular sheets and further connected by interlayer O–H⋯O interactions to form a three-dimensional (3D) framework. The Hirshfeld surface analysis reveals that O⋯H/H⋯O hydrogen bonds (31.9
Three anhydrous organic salts derived from 8-aminoquinoline and acid conformers like saccharin, trichloroacetic acid, and naphthalene-1,5-disulfonic acid have been synthesized and characterized by elemental analysis (EA), spectroscopic techniques (FTIR), and Single-crystal X-ray diffraction (SCXRD) method. Salt 1 crystallizes as the orthorhombic, space group Pca2(1), V = 2971.7(5) Å3, Z = 8. Salt 2 crystallizes according to the triclinic, space group Pī, V = 648.97(9) Å3, Z = 2. Salt 3 crystallizes into the triclinic, space group Pī, V = 626.24(10) Å3, Z = 1. All were 3D nets, and contained the non-covalently bonded substructures of 1D chain and 2D sheet. Checking of all the crystal stackings tells that there established the N–H···O H-bonds between the acids and the AQ. Apart from the traditional H-bonds, the auxiliary stretching linkages embracing the CH···O, Cl···O, Cl···Cl, CH···π, NH···π, O···π, and π···π linkages also have critical roles in the spatial expansions. On account of the subtle balance of the various nonbonding associations the hetero synthons R12(4), R21(7), R22(7), R22(14), R43(11), R42(8), R42(10), R44(12), R44(18), R44(26), R44(30), R54(18), R54(21), and R64(25) were enclosed at the salts. Most were not appeared repeatedly, yet the R21(7) and R22(7) were established at both the salts of 1 and 3. The major non-covalent linkages were counted via utilizing the Hirshfeld surface analysis (HSA).
A new neodymium (III) terephthalate coordination polymer was obtained during attempts to construct a mixed-ligand metal–organic framework using terephthalic acid and 1,4-bis(1H-benzo[d]imidazol-2-yl) benzene. Single-crystal X-ray diffraction reveals that the compound represents a three-dimensional coordination polymer [Nd2L3(DMSO)2]n (L = terephthalate), where the Nd3+ centers are eight-coordinated by oxygen atoms from bridging terephthalate ligands and coordinated dimethyl sulfoxide molecules, adopting a distorted bicapped trigonal prismatic geometry. Two crystallographic independent terephthalate ligands act in distinct tetradentate and pentadentate bridging modes, giving rise to a dense 3D framework without solvent-accessible voids. The coordination environment and overall topology differ markedly from previously reported lanthanide-terephthalate structures, underlining the structure-directing role of neodymium under competitive coordination conditions. The compound was further characterized by FT-IR spectroscopy, powder X-ray diffraction, and thermogravimetric analysis. Spectroscopic data confirm the deprotonation and coordination of the carboxylate groups, while powder XRD confirmed phase purity. Thermal analysis indicates enhanced thermal stability of the coordinated terephthalate relative to the free ligand. These results expand the structural diversity of lanthanide terephthalates and provide insight into their coordination preferences under solvothermal conditions.
The title compound, N-(Imino(phenyl)methyl)-4-methoxybenzimidothioic acid (3), was characterized by spectral and single crystal X-ray diffraction techniques. It reveals that the compound was crystallized in a monoclinic lattice system of P2_1/c space group and adopted non-planar geometrical structure. In its solid state, the packing of titled molecules were organized by an intermolecular N–H...O, N–H...N, C–H...S and a weak C–H …π interactions. They are analyzed by three dimensional Hirshfeld surfaces mapped on d_norm , and Shapeindex properties. The relevant fingerprint graphs also were generated, it suggests that H...H, C...H and H...S interactions are the main driving force in the crystal packing. Besides this, the three dimensional energy frameworks were constructed using electron density B3LYP/6-31G(d,p) wave function and the total interaction energies associated with an intermolecular interactions were determined. The molecular docking also were performed on the proteins AOX1, JAK2 and Pin1 targets. These were identified to serve as good inhibitors for toxicity prediction, kinase inhibitors and neurodegeneration activities respectively.
The (H2dabco)[CuIIBr4] salt (dabco = 1,4-diazabicyclo[2.2.2]octane) was obtained and structurally characterized. The structure consists of isolated H2dabco2+ cations and pseudo-tetrahedral CuIIBr42– anions linked via N–H…Br hydrogen bonds along the 001 direction. Because the β-angle is very close to 90°, the unit cell parameters were examined over a temperature range from 290 to 90 K. No signs of a phase transition were observed. Strong distortion of the tetrahedral geometry of the CuIIBr42− anion was discussed. The Hirshfeld surface was constructed and analyzed to better understand the nature of weak interactions.
Two different heterometallic supramolecular compounds based on the ligands salicylhydroxamic acid (H3shi) and 5-nitroisophthalic acid (5-NO2-H2iph) have been characterized by single-crystal X-ray analysis. One structure is a 12-MC-4 dimer LnNa[12-MCAl(III)N(shi)-4]2(5-NO2-iph)4, where LnIII = Gd (1) and Dy (2), and the second is a molecular parallelogram [Ln4Al12(shi)8(H2shi)4(5-NO2-iph)10(H2O)16(DMF)2], where LnIII = Gd (1a) and Dy (2a). When the synthesis is performed in N,N-dimethylformamide (DMF), both the 12-MC-4 dimer and molecular parallelogram co-crystallize. In one instance when the synthesis is performed in a N,N-dimethylacetamide (DMA):methanol mixture (50:50), the only product was the 12-MC-4 dimer. For the dimeric structure, two LnNa[12-MCAl(III)N(shi)-4] units are connected by four 5-NO2-iph2− linkers. Each 12-MC-4 unit contains four ring AlIII ions and four triply deprotonated shi3− ligands in a square arrangement, which generates a central metallacrown cavity. This cavity binds both a LnIII and Na+ ion on opposite faces. The LnIII-LnIII distances across the dimer for 1 and 2 are 7.05 and 7.08 Å, respectively. The molecular parallelogram contains two Ln2Al6(shi)4(H2shi)2(5-NO2-iph)5 units that are similar to the 12-MC-4 dimers. The presence of singly deprotonated H2shi− ligands though prevent formation of true 12-MC-4 units and thus the dimer. The LnIII-LnIII distances across the dimer-like units of 1a and 2a, 7.29 and 7.31 Å, respectively, are comparable to the equivalent distances of 1 and 2. The two Ln2Al6(shi)4(H2shi)2(5-NO2-iph)5 units of 1a and 2a are connected by two 5-NO2-iph2− linkers to generate the supramolecular parallelogram [Ln4Al12(shi)8(H2shi)4(5-NO2-iph)10(H2O)16(DMF)2].
A series of aluminum-lanthanide-sodium 12-metallacrown-4 compounds with either 4-hydroxybenzoate or 4-aminobenzoate has been synthesized and characterized by FT-IR and single-crystal X-ray diffraction. The five LnNa(X)4[12-MCAl(III)N(shi)-4] compounds, where LnIII is Gd (1), Dy (2), Tb (4), or Yb (3 and 5), X is 4-hydroxybenzoate (1–3) or 4-aminobenzoate (4 and 5), and shi3− is salicylhydroximate, are practically isostructural with only subtle changes to the metallacrown (MC) framework upon changing the components of the MC. The supramolecular metallacrowns possess three separate metal binding sites. The domed MC framework is generated by four ring AlIII ions and four salicylhydroximate ligands, which also produce a central cavity. The MC cavity then binds both LnIII and Na+ ions but on different faces of the MC scaffold. The LnIII ion is located on the convex side of the dome, while the Na+ ion is bound to the concave underside. While the structural features of the MCs such as the size of the central MC cavity are similar regardless of the identity of LnIII ion or carboxylate anion, the radius of the LnIII ion dictates how closely the ion may approach the MC cavity. For 1–3 the larger GdIII ion resides 1.53 Å from the mean plane of the oxime oxygen atoms (OoxMP) of the MC cavity, while the smaller YbIII ion resides 1.48 Å from the OoxMP. For 4 and 5, the larger TbIII ion resides 1.54 Å from the OoxMP, while the YbIII ions of 5 reside 1.47 and 1.48 Å from the OoxMP.
Three Single crystals of biologically relevant pyrazolo[3,4-b]pyridine derivatives such as (4-(4-methoxyphenyl)-3-methyl-1-phenyl-1 H-pyrazolo[3,4-b]pyridin-5-yl)(p-tolyl)methanone (OME), (4-(3,4,5-trimethoxyphenyl)-3-methyl-1-phenyl-1 H-pyrazolo[3,4-b]pyridin-5-yl)(p-tolyl)methanone (TOME), and (4-(4-(methylthio)phenyl)-3-methyl-1-phenyl-1 H-pyrazolo[3,4-b]pyridin-5-yl) (p-tolyl)methanone (SME) were grown by slow evaporation method and their properties have been studied. OME crystallizes in the monoclinic system, while TOME and SME crystallize in the triclinic system. Crystal structure is stabilized by C‒H…N and C‒H…π interactions in addition to C–H···O interaction, resulting in one-dimensional chain formation in OME one-dimensional supramolecular tape in TOME and SME. Hirshfeld surface and two-dimensional fingerprint analyses indicate that H···H contacts dominate the intermolecular interactions contributing to crystal stability. Density functional theory (DFT) calculations performed at the B3LYP/6-311 + + G (d, p) level show good agreement with the experimental geometries. Structure–activity relationship analysis reveals that substituent-induced electronic modulation influences the HOMO–LUMO energy gaps (3.873 eV for OME, 3.836 eV for TOME, and 3.844 eV for SME), Mulliken charge distribution on ring nitrogen atoms, global reactivity descriptors (η = 1.918–1.937 eV; ω = 3.76–4.18 eV), and molecular docking binding affinities (− 8.2, − 7.8, and − 8.4 kcal mol− 1 for OME, TOME, and SME, respectively). Molecular docking studies against Plasmodium falciparum targets demonstrate favorable binding interactions, highlighting the role of substituent effects in governing electronic structure and ligand–receptor recognition. These results suggest that pyrazolo[3,4-b]pyridine derivatives represent promising scaffolds for further antimalarial drug development.
Deprotonation of the dipyridylamine ligand, Ap*pyH Ap*pyH = (4,6-dimethylpyridin-2-yl)-[6-(2,4,6-triisopropylphenyl)-pyridin-2-yl]-amine with n-butyl lithium and its subsequent salt metathesis reaction with an equimolar ratio of CuBr2 in tetrahydrofuran (THF) leads to a rare example of a mixed valent dinuclear copper(I/II) “ate” complex, [Cu2(Ap*py)2BrLiBr(THF)]. X-ray analysis shows different coordination environments for the two copper centers. The CuII center is pentacoordinated and the CuI center is three coordinated. The two dipyridyl ligands are binding in tridentate bridging fashion with head to tail arrangement to minimize the steric repulsion. Hirshfeld surface analyses indicate that H∙∙∙H interactions, H∙∙∙C/C∙∙∙H, H∙∙∙O/O∙∙∙H and H∙∙∙Br/Br∙∙∙H contacts are and at times the strongest contributions for the intermolecular interactions. Energy calculations using HF/3-21G energy model show the dominance of the dispersion energies for intermolecular stabilization The title compound, [C62H84Br2Cu2LiN6O2], crystallized in the monoclinic space group, P21/n with cell parameters: a = 18.6060(10) b = 14.3230(5) c = 23.3040(13) Å, β = 96.935(5), V = 6164.9(5) A3, Z = 4. A rare example of a mixed valence CuI/II "ate" complex stabilized by a tridentate dipyridylamide has been synthesized in good yield and structurally characterized.
The structural, nonlinear optical (NLO) properties, molecular docking and ADMET studies of a chalcone derivative (E)-3-(4-nitrophenyl)-1-(thiophen-2-yl)prop-2-en-1-one (NPT) are presented in this study. The synthesis of title compound was achieved by Claisen-Schmidt condensation. The fine quality single crystals were grown by slow evaporation of a solution of NPT in mixture of dichlormethane/hexanes. The molecule crystallizes in triclinic crystal system with P1̄ space group. The functional groups were confirmed by NMR and FT-IR spectroscopic techniques. The material is transparent in visible region and is thermally stable up to 174 °C. Optical energy band gap was determined by Tauc’s relation and found to be 3.4 eV. The intermolecular interactions of the NPT in solid state were examined by Hirshfeld surface analysis. The Z-scan experiments were performed to understand nonlinear optical properties using a DPSS laser (532 nm). Self-defocusing and two-photon absorptions are observed in this material. Calculated nonlinear absorption coefficient and nonlinear refraction coefficient are found to be 2.26 × 10–4 cm/W and 3.34 × 10–6 cm2/W, respectively. The findings indicate that the title compound could be a promising candidate for use in devices including optical switches and optical limiters.
Six novel Zn(II), Cd(II) and Co(II) mixed-ligand coordination complexes, namely, Cd(HOBA)2(DPE)2(H2O)2 (1), Co(HOBA)2(DPE)2(H2O)2 (2), [Zn(DPA)2(DPE)]n (3), [Zn(CPA)2(BPP)]n (4), [Cd2(CPA)4(BPP)2(H2O)]n (5), and [Cd(DPA)2(DPE)]n (6) (H2OBA = 4-carboxylphenoxyacetic acid, HDPA = 2,4-dichlorophenoxyacetic acid, HCPA = 2-chlorophenoxyacetic acid, DPE = 1,2-di(pyridin-4-yl)ethylene, BPP = 1,3-bis(4-pyridyl)propane) have been synthesized hydrothermally by the self-assembly of R-phenoxyacetic acid (R = 2,4-dichloro, 2-chloro and 4-carboxyl), N-donor ligands and Zn(II), Cd(II) or Co(II) salts. Single crystal X-ray analyses reveal that in complexes 1 and 2, the H2OBA and DPE act as terminal ligands, generating 0D Cd(II) and Co(II) mononuclear molecules. Complexes 3 and 4 both show 1D chain structures, where the four-coordinated Zn(II) ions are bridged by DPE and BPP, respectively. For complex 5, the six- and seven-coordinated Cd(II) ions are interconnected through carboxyl groups to form [Cd2(CPA)4] building units, which are subsequently extended by BPP ligands into 1D chains. In complex 6, adjacent Cd(II) ions are bridged by DPA− anions to form a 1D linear chain. Through the bridging of DPE ligands, the 1D chains undergo dimensional expansion and eventually evolve into 2D supramolecular architectures. Furthermore, the thermal stabilities and fluorescence properties of these complexes have also been investigated.
1,4-Diethynyl-2,3,5,6-tetramethylbenzene crystallizes in the orthorhombic space group Cmca and the structure of features weak sp-C-H···π interactions. The 1:1 cocrystal formed between 1,4-diethynyl-2,3,5,6-tetramethylbenzene and 1,4-diaza-bicyclo[2.2.2]octane crystallizes in the triclinic space group P-1, while the cocrystal formed between 1,4-diethynyl-2,3,5,6-tetramethylbenzene and 4,4’-bipyridine crystallizes in the monoclinic space group P21. Both cocrystals feature sp-C-H···N hydrogen bonds between the components. Analysis of the Hirschfeld surface within the cocrystals confirm that the C-H—N hydrogen bond corresponds to the closest atom-to-atom contact in the cocrystals. Indeed, the C-H—N separation range in the cocrystals ranges from 2.32 to 2.47 Å, corresponding to 84–90
Treatment of [RhCl(CO)(PPh3)2] with an equivalent of (E)-2-((2-(methylsulfinylphenyl)imino)methyl)phenol (HL1) or (E)-4-chloro-2-((2-(methylsulfinylphenyl)imino)methyl)phenol (HL2) in ethanol at reflux afforded two rhodium(III) amido complexes of [RhCl(L1)(LNS)] (1) and [RhCl(L2)(LNS)] (2) (HLNS = 2-(methylsulfinyl)aniline), respectively. The molecular structures of the two compounds were determined by single-crystal X-ray diffraction. Compounds 1 and 2 both crystallize in the monoclinic space group P21/n with a = 7.1735(3) Å, b = 26.0466(12) Å, c = 11.2288(6) Å, β = 95.868(3)° and Z = 4 for 1, and a = 7.3734(4) Å, b = 26.6522(12) Å, c = 11.1598(4) Å, β = 95.884(3)°, and Z = 4 for 2.
The structural and electronic properties of new ionic compound 2-hydroxy-1-naphthaldehyde isonicotinoylhydrazone thiocyanate ([2-HNA/INH(SCN)]+), synthesized from isoniazid (INH), 2-hydroxy-1-naphthaldehyde and thiocyanate, are discussed using experimental and density functional theory approaches. The structure of the salt was elucidated using spectral analysis, single crystal X-ray diffraction analysis and conductivity measurements. Hirschfeld surface (HS) analysis, quantum theory of atoms in molecule (QTAIM), non-covalent interactions-reduced density graph (NCI-RDG) and intermolecular energies were combined to identify and characterize the non-covalent interactions (NCIs) that oriented and held the ions together in the crystal and rationalized using molecular electrostatic potential surface calculations. The kinetic stability and the chemical reactivity of the salt were analyzed using frontier molecular orbital distribution, global chemical descriptors and the molecular electrostatic potential map. Time dependent density functional theory (TD-DFT) was used to simulate the UV–Vis spectra of the salt in different solvents. The influence of cyclohexane, DMSO, ethanol and water on the calculated properties was also evaluated. A good correlation between experimental and theoretical data has been demonstrated by this study. The Schiff base and the salt were screened for their activity against five (5) reference bacteria strains and clinical isolates including Enterococcus faecium (EF), Escherichia coli (EC), Salmonella typhi (ST), Salmonella enterica (SE) and Staphylococcus aureus (SA), three (3) Candida species.
