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The influence of arene/perfluoroarene ratio on the structure and crystal packing of carboxylate and nitrate-carboxylate complexes of Cd, Cd-Tb and Cu was studied, using the following compounds: pentafluorobenzoate (pfb) and 4-allyl-2,3,5,6-tetrabenzoate (Afb) anions and 1,10-phenanthroline (phen) composition [Cd(pfb)2(phen)]n (1), [Cd(NO3)(pfb)(phen)]n (2), [Tb2Cd2(pfb)10(phen)2]. 3MeCN]n (3), [Tb2Cd2(NO3)2(pfb)8(phen)2.1.5MeCN]n (4), [Cu2(Afb)4(phen)2] (5), [Cu2(NO3)2(Afb)2(phen)2] (6). It is shown that the main contribution to the stabilization of the crystal packing of coordination polymers 1–4 and molecular binuclear complexes 5 and 6 can be attributed to non-covalent π···π, C-H···F, and C-F···π interactions. It was found that the partial exchange of pfb or Afb anions on compact NO3− anions leads to a decrease in steric hindrance, a more efficient overlap of aromatic fragments, and a significant change in the geometry of complexes. Synthesized compounds were characterized by X-ray diffraction analysis, IR spectroscopy, and CHN analysis. The thermal stability of complexes 1 and 2 was studied. Non-covalent interactions were analyzed using the Hirshfeld surface method. [ABSTRACT FROM AUTHOR]

The crystal structure of a novel bis(ligand)copper(II) complex of the pyridine-2-carboxaldehyde 2-furoyl hydrazone (HPCFur) metallophore is described, altogether with its Hirshfeld surface analysis. The isolated compound crystallizes in the monoclinic system, space group P21/c, with four [Cu(PCFur)2] molecules in the asymmetric unit. Symmetry around copper is distorted octahedral. HPCFur coordinates in its deprotonated, iminolate form, which impacts the O1−C7 and N2−N3 distances in both ligand units. The complex exhibits a variety of weak, non-conventional intermolecular hydrogen bonds. Hirshfeld analysis and fingerprint plots indicate that, overall, hydrogen bond interactions are responsible for almost 50% of the crystal 3D arrangement, while nondirectional H···H contacts account for 38.0%. To the best of our knowledge, this is the first description of a copper(II) complex containing this ligand. The structural characterization of this poorly water soluble species contributes to a better understanding of the intricate equilibria that take place in biologically relevant ternary peptide/protein-copper-hydrazone systems. [ABSTRACT FROM AUTHOR]

In this paper, we report the crystal and molecular structure of two compounds obtained from the reactions between the ligand 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine (TpymT) with Pd(II) and Pt(II) [M(Cl2(CH3CN)2] complexes. The ligand hydrolyses into the anion N-[(pyrimidine)carbonyl]pyrimidine-2-carboxamidato (bpcam−), giving compounds with the formula [Pd(bpcam)Cl]·H2O, 1, and [Pt(bpcam)Cl]·DMSO, 2. Compounds 1 and 2 crystallize in the monoclinic crystal system with C2/c and P21/n space groups. The compounds are square planar, with the bpcam− acting as a tridentate-κ3N anionic ligand and the Cl− anion in the fourth position. In both complexes, the molecules stack in columns presenting interactions between the aromatic rings, reinforced in 2 by Pt···Pt interactions. The complexes interact with the solvent molecules through H-bonds building a 3D structure. We analyzed the systems through geometric parameters and Hirshfeld surface studies. The energy frameworks indicate that the main interactions between molecules in the crystal are dispersion forces. The paper presents the X-ray structures of [M(bpcam)Cl]·where bdcam- is the anion N-[(pyrimidine)carbonyl]pyrimidine-2-carboxamidato and M = Pd(II) and Pt(II), as well as Hirshfeld Surface and Energy Framework studies. [ABSTRACT FROM AUTHOR]

In this text, the new crystal forms of geffitinib were explored through evaporation solution crystallization experiment. The formation of salts was confirmed by the single crystal X-ray diffraction, powder X-ray diffraction, thermo gravimetric analysis and differential scanning calorimetry, Raman spectroscopy, hot-stage microscopy and Hirshfeld surface analysis. Furthermore, Hirshfeld surface analysis confirmed that the driving force and supporting force for the formation of crystals were C-C, C-H, N-H, H-H, O-H and Cl-H interactions. The dissolution rate of the new salts of gefitinib in phosphate buffer of pH 6.8 was evaluated, and the results showed a significant increase in solubility. [ABSTRACT FROM AUTHOR]

This study focuses on selected members of the general salen-analogues family possessing two O-H⋯N hydrogen bonds, namely three isomers of N,N'-bis(salicylidene)-X-phenylenediamine, denoted as ortho, meta and para. Two of the isomers are not planar in the published crystal structures. The current study tackles the problem of symmetry and interactions within the molecules, as well as in the crystal lattice. The aromaticity of the phenyl rings is evaluated using the Harmonic Oscillator Model of Aromaticity (HOMA) index. Intra- and inter-molecular non-covalent interactions are studied via Hirshfeld surface analysis, Independent Gradient Model (IGM), Quantum Theory of Atoms in Molecules (QTAIM), Non-Covalent Interaction (NCI) index, Electron Localisation Function (ELF), Core-Valence Bifurcation (CVB) index and Symmetry-Adapted Perturbation Theory (SAPT). Density Functional Theory (DFT) simulations were carried out in vacuo and with solvent reaction field based on Polarisable Continuum Model (IEF-PCM formulation) at the ω B97XD/6-311+G(2d,2p) level. Crystal structure analyses were performed for the data reported previously in the literature. The obtained results demonstrate that the three isomers differ greatly in their structural properties (molecular symmetry is broken for the ortho and meta isomers in the solid state) and ability to form intermolecular interactions, while retaining overall similar physico-chemical characteristics, e.g., aromaticity of the phenyl rings. It was found that the presence of the polar solvent does not significantly affect the structure of the studied compounds. An application of the Hirshfeld surface analysis revealed the nature of the non-covalent interactions present in the investigated crystals. The SAPT results showed that the stability of the dimers extracted from the crystals of the Schiff base derivatives arises from electrostatics and dispersion. [ABSTRACT FROM AUTHOR]

1H-Indole-3-carbaldehyde (1H-I3A) was investigated experimentally by NMR (1H-NMR and 13 C-NMR in solution form), FT-Raman, FT-IR, UV-Visible and quantum chemically by DFT approach. 3 D and 2 D surface analysis was carried by Hirshfeld surface analysis. The B3LYP method and the 6-311++G(d,p) basis set were used to optimize the molecular structure and vibrational modes. Optimized binding parameters and experimental binding parameters are in good agreement. VEDA (Vibrational Energy Distribution analysis) successfully carried out and complete tasks for the distribution of potential energy. 1H-NMR and 13 C-NMR shifts were estimated with GIAO method and the results compared with experimental spectra. The TDDFT method and the PCM solvent model were used for the analysis of electronic properties such as UV-Vis (in the gas phase, methanol and DMSO) and compared with the experimental UV-Vis spectra. The HOMO/LUMO energy results underscore that sufficient charge transfer has taken place within the molecule. Studies of donor-acceptor connections were performed using NBO analysis. The MEP surface analysis was performed and charge distribution was demonstrated. The degree of relative localization of electrons was analyzed using the FLF diagram. The Fukui functional analysis to find possible points of attack for various substituents. Molecular electrostatic potential (MEP) was created and 3-D color representation shows reactive sites. Study of donor-acceptor interconnections were done via NBO analysis. The biological study like molecular docking was done with 7 different receptors to find the best ligand-protein interactions and drug similarities. [ABSTRACT FROM AUTHOR]

The title coordination compound, [Ni(C6H14N2O)2(H2O)2]Cl2, was synthesized by mixing 4-(2-amino­eth­yl)morpholine and nickel chloride in double-distilled water. The asymmetric unit comprises one half of an NiII cation (located on an inversion centre), one 4-(2-amino­eth­yl)morpholine ligand, one coordinated water mol­ecule and one chloride ion outside the metal coordination sphere. The nickel ion is in a octa­hedral environment of the N4O2 type, coordinating four N atoms from two 4-(2-amino­eth­yl)morpholine ligands and two trans-located O atoms from two water mol­ecules. The morpholine ligand was found disordered over two positions with a site occupancy ratio of 0.708 (8):0.292 (8). The crystal structure is consolidated by N--H⋯Cl, N--H⋯O, C--H⋯Cl and C--H⋯O hydrogen bonds. Hirshfeld surface analysis confirms that van der Waals inter­actions are prevalent in the crystal packing of the synthesized complex. [ABSTRACT FROM AUTHOR]

The crystal structure of the title compound, C13H9Br2N [systematic name: (E)-N,1-bis­(4-bromo­phen­yl)methanimine], is a second polymorph (Form II) crystallizing in the ortho­rhom­bic space group Pccn. The first polymorph (Form I) crystallizes in the monoclinic space group P21/c [Bernstein & Izak (1975[Bernstein, J. & Izak, I. (1975). J. Cryst. Mol. Struct. 5, 257-266.]). J. Cryst. Mol. Struct. 5, 257-266; Marin et al. (2013[Marin, L., Harabagiu, V., van der Lee, A., Arvinte, A. & Barboiu, M. (2013). J. Mol. Struct. 1049, 377-385.]). J. Mol. Struct. 1049, 377-385]. The mol­ecule is disordered about an inversion center situated in the middle of the C=N bond, similar to the situation in the monoclinic polymorph: the C=N bond length is 1.243 (7) Å. In the crystal, mol­ecules stack along the b-axis direction and are linked by C--H π inter­actions. The inter­atomic contacts in the crystal for both polymorphs were studied by Hirshfeld surface analysis and have notable differences. The solid-state fluorescence spectrum of Form II shows an emission peak at ca 469 nm. The two-photon absorption coefficient measured from the open aperture Z-scan technique is 1.3 × 10-11 m W-1, hence, Form II shows optical limiting behaviour. [ABSTRACT FROM AUTHOR]

The title compound, C16H11N3O3, belongs to the family of azo dyes. In the light of a single-crystal X-ray study, it is evident that of the tautomeric forms (azo-hydrazone), the hydrazone form is the predominant form in the solid state, namely, (1E)-1-[2-(3-nitro­phen­yl)hydrazin-1-yl­idene]-1,2-di­hydro­naphthalen-2-one. The naphthol and benzene fragments attached to the -N=N-moiety adopt the s-trans conformation. Furthermore, the mol­ecules are nearly coplanar, subtending a dihedral angle of 2.63 (5)°. An intra­molecular N--H⋯O hydrogen bond occurs. There are only two types of inter­molecular inter­actions in the crystal structure: strong hydrogen-bonding C--H⋯O inter­actions and π-π stacking inter­actions. The importance of C--H⋯O inter­actions in the mol­ecular packing is reflected by the relatively high contributions (28.5%) made by O⋯H/H⋯O contacts to the Hirshfeld surface. [ABSTRACT FROM AUTHOR]

In this pioneering research, mononuclear coordination complexes and coordination polymers were obtained using the conformationally flexible ditopic ligand 4,4′-diaminodiphenylethane and different metal salts (nitrates, sulfates, tetrafluoroborates and perchlorates). Seven new products, including the mononuclear complexes [Cd(2,2′-bpy)3](ClO4)2](dadpe)(4,4′-bpy) (1), [Ni(dadpe)2(H2O)4](SO4).H2O (2), one-dimensional coordination polymers {[Zn(NO3)(dadpe)(dmf)2](NO3)}n (3), {[Cd(2,2′-bpy)2(dadpe)](ClO4)2}n (4), and two-dimensional coordination polymers, {[Cd(4,4′-bpy)2(H2O)2](ClO4)2(dadpe)(EtOH)2}n (5), {[Co(4,4′-bpy)2(H2O)2](BF4)2(dadpe)(EtOH)2}n (6) and {[Cd(adi)(dadpe)](H2adi)}n (7), (dadpe=4,4′-diaminodiphenylethane, 2,2′-bpy=2,2′-bipyridine, 4,4′-bpy=4,4′-bipyridine, H2adi=adipic acid) were produced. The synthesized compounds were characterized by FTIR and single-crystal X-ray diffraction analyses. The dadpe was recorded as a neutral guest in the crystals of mononuclear complex 1 and in coordination polymers 5 and 6. In compound 2, two dadpe ligands coordinate in a monodentate mode and occupy two trans-positions in the [Ni(H2O)4(dadpe)2]2+ octahedral complex cation. Coordination polymers 3 and 4 represent single chains originating from dadpe as a bidentate linker in both. The H-donor's possibilities of amino groups were utilized in the interconnection of coordination chains into H-bonded networks via NH(NH2)···O hydrogen bonds. The isostructural coordination polymers 5 and 6 comprise similar cationic square grids [M(4,4′-bpy)2(H2O)2]2+ [M=Cd (5), M=Co (6)], with sql topology balanced by the charge-compensated anions, while dadpe and EtOH as neutral guests are situated in the interlayer space. The neutral 2D coordination network in 7 with the sql topology originates from both adi and dadpe linkers as bidentate-bridging ligands, and the neutral H2adi is entrapped as a guest in crystal lattice. The impact of different types of intermolecular interactions was evaluated by Hirshfeld surface analysis. [ABSTRACT FROM AUTHOR]

A single crystal X-ray diffraction analysis was performed on two positional isomers (m-tolyl and p-tolyl) of acrylonitrile derivatives, namely, (Z)-3-(4-(pyridin-2-yl) phenyl)-2-(m-tolyl) acrylonitrile (1) and (Z)-3-(4-(pyridin-2-yl)phenyl)-2-(p-tolyl) acrylonitrile (2). Compound 1 crystallized in the monoclinic P21/n space group with two crystallographically independent molecules. Compound 2 also possesses two crystallographically independent molecules and crystallized in the triclinic P-1 space group. The Hirshfeld surface analysis revealed that, in both isomers, intermolecular H⋅⋅⋅H/C/N contacts contribute significantly to the crystal packing. More than 40% of the contribution arises from intermolecular C–H⋅⋅⋅C(π) contacts. In both compounds, the relative contribution of these contacts is comparable, indicating that the positional isomeric effects are marginal. The structures in which these isomers are arranged in the solid state are very similar, and the lattice energies are also comparable between the isomers. The Coulomb-London-Pauli-PIXEL (CLP-PIXEL) energy analysis identified the energetically significant dimers. The strength of the intra- and intermolecular interactions was evaluated using the quantum theory of atoms in molecules approach. The UV-Vis absorbance in three different solvents (chloroform, ethanol, and ethyl acetate) for isomers 1 and 2 are very similar. This result is in good agreement with the time-dependent density-functional theory (TD-DFT) calculations.

A new single crystal of (C7H12N2)2[CuCl4] was developed at room temperature using the gradual evaporation technique, resulting in an interesting structural arrangement. The crystal is composed of alternating organic and inorganic layers that are held together by the cohesive force of H-bonds formed between the organic and inorganic groups, as well as interactions controlled by Van der Waals forces. The distribution of intermolecular interactions was explored using Hirshfeld surface analysis, revealing that H…H contacts make up a substantial portion of the Hirshfeld surface. To uncover the vibrational features of this structure, infrared spectroscopy was employed, and the vibrational bands were assigned by comparing the frequencies to those of similar compounds. With the increasing issue of multi-drug-resistant bacteria, the potential for a synergistic effect between antibiotics and metal ion complexes is becoming more critical. This was tested by combining antibiotics with (C7H12N2)2[CuCl4] and investigating their antibacterial activity using disk diffusion techniques, which showed a synergistic increase in activity against opportunistic nosocomial pathogen bacterial strains.

The crystal structures and the supramolecular architectures of a series of novel salts originating from 2,4-diaminopyrimidine and four different chain dicarboxylic acids are reported. For this purpose, 2,4-diaminopyrimidin-1-ium 2,2′-thio(acetic)acetate (1), 2,4-diaminopyrimidin-1-ium monoglutarate (2), 2,4-diaminopyrimidin-1-ium 3,3′-dithio(propionic)propionate (3) and 2,4-diaminopyrimidin-1-ium suberate (4) were synthesized in good to high yields from 2,4-diaminopyrimidine and appropriate dicarboxylic acids (2,2′-thiodiacetic acid, glutaric acid, 3,3′-dithiodipropionic acid and suberic acid, respectively). Each of the compounds were formed as a monohydrate and compound 4 additionally co-crystallized with the suberic acid molecule. Despite the similar structures of compounds 1 and 2 as well as 3 and 4, subtle but important differences are observed in their crystal packing and H-bonding patterns, especially between 3 and 4. Supramolecular self-assemblies can be distinguished through different interactions considering anions, leading to diverse H-bonding motifs, which also include sulphur atoms in 1 and 3, at the upper level of supramolecular architecture. Notably, the basic motif is always the same—2,4-diaminopyrimidine-based homosynthon R22(8) via N-H∙∙∙N interactions. The impact of diverse types of intermolecular interactions was evaluated by Hirshfeld analysis, while the propensity of atom pairs of elements to build interactions was calculated using enrichment ratios. Although compounds 1 and 3 contain S-atoms, the percentage of S-derived interactions is rather low. In 1, the contribution of S∙∙∙H/H∙∙∙S, S∙∙∙C/C∙∙∙S, S∙∙∙N/N∙∙∙S intermolecular contacts is 5.7%. In 2, the contribution of S∙∙∙H/H∙∙∙S accounts for only 0.6%.

In this paper, we describe the synthesis and structural characterization of the 1-(cyclohex-1-en-1-yl)-3-(prop-2-yn-1-yl)-1,3-dihydro-2H-benzimidazol-2-one (2) via IR, NMR (1H and 13C), and HRMS. The crystal structure of the isolated organic compound 2 was confirmed through single-crystal X-ray diffraction analysis. The experimental results regarding the molecular geometry and intermolecular interactions within the crystal are in accordance with the DFT calculations and Hirshfeld surface analysis.

We synthesized 1,3,5-triyltris((4-chlorophenyl)methanone) by a condensation reaction in glacial acetic acid and studied utilizing spectroscopic and analytical techniques such as ultraviolet, infrared, mass, elemental, and nuclear magnetic resonance (NMR) spectroscopy, as well as X-ray crystallography. The effect of chlorine substitution in the 1,3,5-triaroylbenzene compound in solid-state arrangements was studied. Halogen bonds are detected in the solid-state structures of the titled compound. A dimeric structure is formed due to the presence of two C-Cl···Cl Type I halogen interactions. Additionally, a delocalized Type III C-Cl···π interaction were reported. C-Cl···H hydrogen bonding and π···π interaction were also reported. Hirshfeld surface analysis, 3D fingerprint, the energy framework, and the electro-optic potential were used to evaluate such interactions.

Despite extensive genetic and biochemical characterization, the molecular genetic basis underlying the biosynthesis of β-diketones remains largely unexplored. β-Diketones and their complexes find broad applications as biologically active compounds. In this study, in silico molecular docking results revealed that two β-diketone derivatives, namely 2-(2-(4-fluorophenyl)hydrazono)-5,5-dimethylcyclohexane-1,3-dione and 5,5-dimethyl-2-(2-(2-(trifluoromethyl)phenyl)hydrazono)cyclohexane-1,3-dione, exhibit anti-COX-2 activities. However, recent docking results indicated that the relative anti-COX-2 activity of these two studied β-diketones was influenced by the employed docking programs. For improved design of COX-2 inhibitors from β-diketones, we conducted molecular dynamics simulations, density functional theory (DFT) calculations, Hirshfeld surface analysis, energy framework, and ADMET studies. The goal was to understand the interaction mechanisms and evaluate the inhibitory characteristics. The results indicate that 5,5-dimethyl-2-(2-(2-(trifluoromethyl)phenyl)hydrazono)cyclohexane-1,3-dione shows greater anti-COX-2 activity compared to 2-(2-(4-fluorophenyl)hydrazono)-5,5-dimethylcyclohexane-1,3-dione.

Among N-rich heterocycle backbone compounds, the triazoles building block received a lot of interest in several different academic and industrial studies and applications. This article outlines the process of synthesizing three different 1,2,4-triazole-based systems, commencing with 1,3-diaminoguanidine hydrochloride monohydrate as the starting material. The five novel crystal structures, Triaz1, Triaz2, Triaz3, Triaz4, and Triaz5, were characterized by NMR spectroscopy and single-crystal X-ray diffraction analysis. Hirshfeld surface analysis was employed to explore the intermolecular interactions that are responsible for quantitative crystal packing. The synthesized compounds, with their elevated nitrogen content, serve as potential components for High-Energy-Density material science applications.

The whole molecule of the title compound, C22H19NO2, is generated by twofold rotational symmetry. The N atom exhibits a trigonal-planar geometry and is located on the twofold rotation axis. In the crystal, molecules are linked by C—H...O contacts with R22(12) ring motifs, and C—H...π interactions, resulting in ribbons along the c-axis direction. van der Waals interactions between these ribbons consolidate the molecular packing. Hirshfeld surface analysis indicates that the greatest contributions to the crystal packing are from H...H (45.5%), C...H/H...C (38.2%) and O...H/H...O (16.0%) interactions.

In the title molecule, C9H10ClNO2, the methoxy group lies very close to the plane of the phenyl ring while the acetamido group is twisted out of this plane by 28.87 (5)°. In the crystal, a three-dimensional structure is generated by N—H...O, C—H...O and C—H...Cl hydrogen bonds plus C—H...π(ring) interactions. A Hirshfeld surface analysis of the intermolecular interactions was performed and indicated that C...H/H...C interactions make the largest contribution to the surface area (33.4%).

In the search for new metal complexes with antitumor potential, two dithiocarbazate ligands derived from 1,1,1-trifluoro-2,4-pentanedione (H2L1) and (H2L2) and four Ni(II) complexes, [Ni(L1)PPh3] (1), [Ni(L1)Py] (2), [Ni(L2)PPh3] (3), and [Ni(L2)Py] (4), were successfully synthesized and investigated by physical-chemistry and spectroscopic methods. The crystal structure of the H2L1 and the Ni(II) complexes has been elucidated by single-crystal X-ray diffraction. The obtained structure from H2L1 confirms the cyclization reaction and formation of the pyrazoline derivative. The results showed square planar geometry to the metal centers, in which dithiocarbazates coordinated by the ONS donor system and a triphenylphosphine or pyridine molecule complete the coordination sphere. Hirshfeld surface analysis by dnorm function was investigated and showed π–π stacking interactions upon the molecular packing of H2L1 and non-classical hydrogen bonds for all compounds. Fingerprint plots showed the main interactions attributed to H⋅H C⋅H, O⋅H, Br⋅H, and F⋅H, with contacts contributing between 1.9% and 38.2%. The mass spectrometry data indicated the presence of molecular ions [M + H]+ and characteristic fragmentations of the compounds, which indicated the same behavior of the compounds in solution and solid state. Molecular docking simulations were studied to evaluate the properties and interactions of the free dithiocarbazates and their Ni(II) complexes with selected proteins and DNA. These results were supported by in vitro cytotoxicity assays against four cancer cell lines, showing that the synthesized metal complexes display promising biological activity.

The nature of intra- and intermolecular non-covalent interactions was studied in four naphthalene derivatives commonly referred to as "proton sponges". Special attention was paid to an intramolecular hydrogen bond present in the protonated form of the compounds. The unsubstituted "proton sponge" served as a reference structure to study the substituent influence on the hydrogen bond (HB) properties. We selected three compounds substituted by methoxy, amino, and nitro groups. The presence of the substituents either retained the parent symmetry or rendered the compounds asymmetric. In order to reveal the non-covalent interaction properties, the Hirshfeld surface (HS) was computed for the crystal structures of the studied compounds. Next, quantum-chemical simulations were performed in vacuo and in the crystalline phase. Car–Parrinello molecular dynamics (CPMD), Path Integral Molecular Dynamics (PIMD), and metadynamics were employed to investigate the time-evolution changes of metric parameters and free energy profile in both phases. Additionally, for selected snapshots obtained from the CPMD trajectories, non-covalent interactions and electronic structure were studied. Quantum theory of atoms in molecules (QTAIM) and the Density Overlap Regions Indicator (DORI) were applied for this purpose. It was found based on Hirshfeld surfaces that, besides intramolecular hydrogen bonds, other non-covalent interactions are present and have a strong impact on the crystal structure organization. The CPMD results obtained in both phases showed frequent proton transfer phenomena. The proton was strongly delocalized in the applied time-scale and temperature, especially in the PIMD framework. The use of metadynamics allowed for tracing the free energy profiles and confirming that the hydrogen bonds present in "proton sponges" are Low-Barrier Hydrogen Bonds (LBHBs). The electronic and topological analysis quantitatively described the temperature dependence and time-evolution changes of the electronic structure. The covalency of the hydrogen bonds was estimated based on QTAIM analysis. It was found that strong hydrogen bonds show greater covalency, which is additionally determined by the proton position in the hydrogen bridge. [ABSTRACT FROM AUTHOR]

In the crystal, molecules of the title compound, C10H8FIN2O3S, are connected through C--H• • •N and C--H• • •O hydrogen bonds, I• • •O halogen bonds, π-π stacking interactions between the benzene and pyrimidine rings, and edge-toedge electrostatic interactions, as shown by the analysis of the Hirshfeld surface and two-dimensional fingerprint plots, as well as intermolecular interaction energies calculated using the electron-density model at the HF/3-21 G level of theory [ABSTRACT FROM AUTHOR]

The title compound, C6H15N2O+·C6H2N3O7-·H2O, was synthesized via slow evaporation of an aqueous solution of picric acid with the substituted morpholine base and crystallized with one cation (C6H15N2O)+, one anion (C6H2N3O7)- and a water molecule in the asymmetric unit. The morpholine ring in the cation adopts a chair conformation. The structure is stabilized by C--H...O, O--H...O, O--H...N and N--H...O hydrogen-bonding interactions and π-π stacking. The intermolecular interactions of the synthesized compound were quantified by Hirshfeld surface analysis. [ABSTRACT FROM AUTHOR]

BACKGROUND: As an effective strategy to improve the basic properties of drugs, salt formation was less used in the field of pesticides than the medicine field. It is worth trying to improve the inherent shortcomings of cyprodinil (high Kow values; polymorphism) in this way to enhance its practicality. RESULTS: Eight cyprodinil salts (CYP‐Salts) were prepared. The properties of CYP‐Salts, including solubility in various solvents, polymorphic behavior, soil absorption, photolysis in aquatic water, in vitro fungicidal activity and curative activity, were assessed. It was observed that compared with those of cyprodinil, CYP‐Salts had lower soil adsorption, while also having lower log Kow values and could be more easily photodegraded in water. That is, CYP‐Salts have lower impacts on water bodies and aquatic organisms than cyprodinil. Three CYP‐Salts showed higher in vitro antifungal activities and curative activity. CYP‐Salts have enhanced practicality, as they could avoid possible agglomeration caused by recrystallization. CONCLUSION: Salt forming enhanced the properties of Cyprodinil in many aspects. CYP‐Salts may potentially become a better substitute for cyprodinil. This study offers a more economical and effective strategy to prepare better alternatives to existing fungicides. © 2022 Society of Chemical Industry. [ABSTRACT FROM AUTHOR]

Quaternary phosphonium salts are popular candidates used in many chemical transformations and synthetic chemistry, notably in catalysis. We have examined the single crystals of two bulky phosphonium compounds, tetra([1,1′-biphenyl]-4-yl) phosphonium dicyanamide (C48H36P+·N(CN)2−, compound 1), and tetra([1,1′-biphenyl]-4-yl) phosphonium bromide hydrate (C48H36P+·Br−, CH3CN, H2O, compound 2), and herein report the structural properties for the compounds with an emphasis on the influence of the ion-ion interaction towards self-assembly; the overall self-assembly for both structures is very similar, with subtle differences in the cell parameters. The symmetrical tetra ([1,1′-biphenyl]-4-yl) phosphonium cations in both compounds self-assembled to form robust stacked columns in the solid-state, with voids occupied by anions or solvent molecules. Quantitative examination of intermolecular interactions using Hirshfeld surface analysis found that classical and non-classical hydrogen bonding appears to be the dominant contributor in stabilizing the self-assembly in both cases. The present work can not only benefit in understanding the mutual interaction between the sterically encumbered tetra ([1,1′-biphenyl]-4-yl) phosphonium cations and between counterions, but also provide insights for the self-assembled arrays in the solid-state. [ABSTRACT FROM AUTHOR]

Crystalline organic compound,2‐(methacryloyloxy)ethyl‐6‐amino‐5‐cyano‐2‐methyl‐4‐(thiophen‐2‐yl)‐4H‐pyran‐3‐carboxylate (ACMP) was synthesized by one‐pot three components reaction. The title compound is characterized by spectral techniques and single‐crystal XRD. 2D and 3D Hirshfeld surface analysies were studied to understand the intermolecular contacts. The study revealed that H...H, O−H...N, and N−H...O are the most significant contributor towards crystal packing with a percentage contribution of 45.1, 13.2 and 16.8 %, respectively. Further, to get more insight into the electronic properties of the molecular structure of ACMP compound, chemical stability and reactivity have been well explored by the frontier molecular orbital (FMO) approach. Despite, the molecular docking study was employed to predict the binding affinity between the ACMP and COVID‐19 Mpro and spike protease. The analysis showed that the several interactions including H‐bond, pi‐alkyl and pi‐pi interactions with the active sites of amino acid residues of 6LU7 and 2AJF. [ABSTRACT FROM AUTHOR]

Two biologically active adamantane-linked hydrazine-1-carbothioamide derivatives, namely 2-(adamantane-1-carbonyl)-N-(tert-butyl)hydrazine-1-carbothioamide) 1 and 2-(adamantane-1-carbonyl)-N-cyclohexylhydrazine-1-carbothioamide 2, have been synthesized. X-ray analysis was conducted to study the effect of the t-butyl and cyclohexyl moieties on the intermolecular interactions and conformation of the molecules in the solid state. X-ray analysis reveals that compound 1 exhibits folded conformation, whereas compound 2 adopts extended conformation. The Hirshfeld surface analysis indicates that the contributions of the major intercontacts involved in the stabilization of the crystal structures do not change much as a result of the t-butyl and cyclohexyl moieties. However, the presence and absence of these contacts is revealed by the 2D-fingerprint plots. The CLP–Pixel method was used to identify the energetically significant molecular dimers. These dimers are stabilized by different types of intermolecular interactions such as N–H···S, N–H···O, C–H···S, C–H···O, H–H bonding and C–H···π interactions. The strength of these interactions was quantified by using the QTAIM approach. The results suggest that N–H···O interaction is found to be stronger among other interactions. The in vitro assay suggests that both compounds 1 and 2 exhibit urease inhibition potential, and these compounds also display moderate antiproliferative activities. Molecular docking analysis shows the key interaction between urease enzyme and title compounds. [ABSTRACT FROM AUTHOR]

The molecular structure of Schiff base ZIm was investigated using spectroscopic (NMR, UV–vis) techniques. Theoretical calculations of the mentioned compound have been carried out using density functional theory at the B3LYP/6-31G(d) level of theory. Geometrical parameters such as bond lengths (Å) and angles (°) obtained by DFT calculations show excellent agreement with X-ray analysis result. The Hirshfeld surface (HS) analysis shows the different percentage interactions: H/H (49.8%), H/C (28.7%), N/H (15.2%) and O/H (5.7%) interactions. The 1H and 13C NMR chemical shifts with respect to TMS were calculated using the gauge-independent atomic orbital (GIAO) method in CDCl3 and compared with the experimental data. The UV–Vis spectrum of ZIm was computed with the B3LYP and CAMB3LYP functionals and the 6-31G(d) basis set in different solvents such as CHCl3, CH3CN, MeOH and DMSO. The frontier molecular orbital's (FMO's) analysis and molecular electrostatic potential surface (MEP) were investigated using theoretical calculations. The theoretical results show good agreement with the experimental results. [ABSTRACT FROM AUTHOR]

The antipsychotic drug Olanzapine was crystallized with aromatic acid, 2,5-dihydroxybenzoic acid in isopropyl alcohol by slow evaporation which led to the formation of olanzapinium 2,5-dihydroxybenzoate crystalline salt. The structure of the compound was characterized by 1H-NMR, 13C-NMR, and single-crystal X-ray diffraction analysis. The Hirshfeld analyses were performed to quantify the order and nature of intermolecular interactions in the crystal network. Employing computational approaches, the compound was tested for its affinity against antipsychotic activity by molecular docking and molecular dynamic simulation to attest the conformational stability over time step of 100 ns. Besides, bioactivity and ADMET properties were also predicted to ratify the result. The compound asserted neither carcinogenic nor mutagenic activity and has high oral bioavailability. Hence, this synthesized novel compound Olanzapinium 2,5-dihydroxybenzoate recognized in the study possesses high potential as an effective antipsychotic compound, and can further be examined for its efficiency by in vivo studies. The synthesized compound was submitted to NCBI PubChem database using accession substance ID: 441329256. The crystal structure was submitted to CCDC (Cambridge Crystallographic Data Centre) with submission ID: 2010899. [ABSTRACT FROM AUTHOR]

The title compound, C8H8NO4+ ·NO3- ·H2O, crystallizes in the same space group (P21/c) as the previously reported dihydrate form [Liang & Zhu (2010). Acta Cryst. E66, o667], but with two formula units per asymmetric unit instead of one. In the crystal, the components are linked into a three-dimensional network by classical intermolecular O--H· · ·O and N--H· · ·O hydrogen bonds and π-π stacking interactions. A Hirshfeld surface (HS) analysis indicated that the most important contributions to the crystal packing are from H· · ·O/O· · ·H (52.4%), H· · ·H (13.9%) and C· · ·C (11.2%) for one cation and H· · ·O/O· · ·H (46.3%), H· · ·H (20%) and O· · ·C/C· · ·O (10.6%) for the other. [ABSTRACT FROM AUTHOR]

Here, a new cyano-bridged 3d–4f compound, a Dy(III)–Fe(III) molecular assembly ([Dy(DMF)4(H2O)3(μ-CN)Fe(CN)5.H2O] (1)), having a structure consisting of neutral one-dimensional (1D) chains, as well as an unbound aqua molecule, was synthesized and characterized using single crystal X-ray diffraction (XRD), infrared (IR), and elemental analyses. We then examined its structural topologies and studied its density functional theory (DFT), Hirshfeld surface analyses, and photophysical properties. The 1D chains were further linked by H-bond interactions, generating a three-dimensional (3D) motif which stabilizes the whole molecule. The weak interactions in 1 were assessed using Hirshfeld surface analyses, as well as fingerprint plots and DFT studies. Additionally, Hirshfeld surface analysis was performed to elucidate the roles of the weak interactions, such as the H⋯H, C⋯H, C–H⋯π, and van der Waals (vdW) interactions which are pivotal to stabilizing the crystal environment. Furthermore, the DFT studies were used to elucidate the bonding structure within the complex system. Complex 1 exhibits characteristic fluorescence as the Dy(III) complex is an excellent lime green luminescent material. Thus, it is considered to be a suitable material for preparing photoluminescent material. [ABSTRACT FROM AUTHOR]

Molecular structures of four 6-chloro-coumarins have been optimized using DFT/B3LYP method. The energy of the HOMO and LUMO has been predicted. Lattice energy analysis (based on CLP-PIXEL module) in case of each structure indicates that the crystal packing stability is mainly derived by C–H...O and π...π type interactions. Besides this, the intermolecular interactions of the type C–H...Cl, C–H...π, C–Cl...π and C–Cl...O also exist in the crystal structures. Quantitative analysis of each intermolecular interaction using 3D-Hirshfeld surfaces and corresponding 2D-fingerprint has been carried out. [ABSTRACT FROM AUTHOR]

In this work, electronic structure and intermolecular interaction of a literature reported, biologically active Cu(II) complex comprising of a Schiff base ligand containing o‐vanillin and 2‐aminothiazole moieties is presented. Hirshfeld surface analysis is performed to comprehend the close contacts between two neighbouring molecules. The geometry of the complex is optimized using Density Functional Theory. Further, HOMO and LUMO energies, chemical reactivity parameters and molecular electrostatic potential (MEP) are investigated. The interaction energy calculation from Hirshfeld surface analysis indicates that the complex is stabilized by dispersion energy which is major contributing factor in stabilizing the complex. The intermolecular interaction in the complex having 57 % contribution from H−H interaction. To investigate the anticancer potential of the complex, binding studies with Epidermal Growth Factor Receptor(EGFR) and Tyrosine Kinase (TRK) receptor was performed by molecular docking analysis. Complex has shown good free energy of binding against both the target molecules which is −11.71&−10.56 Kcal/mol respectively along with significant inhibition constant. The mode of interaction is predominantly hydrogen bonding, hydrophobic interactions along with a few salt bridges. These results predict excellent anticancer potential of this category of metal complexes. [ABSTRACT FROM AUTHOR]

We developed a DOS approach to the synthesis of hydroxysulfanylazole derivatives (12 examples) using diversification with various N,N‐ and N,O‐binucleophilic reagents of the carbonyl groups of hydroxysulfanyl diketones (6 examples) obtained by the piperidine‐catalyzed thiomethylation reaction involving the С(α)‐Н position of 2,4‐pentanedione with aromatic aldehydes and 2‐mercaptoethanol. X‐ray diffraction analysis was used to determine the structures and crystal packing for three hydroxysulfanylpyrazoles. The calculation of the intermolecular interactions in the crystals (analysis of Hirshfeld surfaces) demonstrated the influence of the substituent nature on the contribution of the H...O/O...H contacts. Using molecular docking studies, justified assumptions were made about the complementarity of the obtained series of compounds to the active sites of COX isoforms. [ABSTRACT FROM AUTHOR]

We performed an analysis by single‐crystal X‐ray diffraction and scanning electron microscopy (SEM), aiming to solve and refine the structure of an ilmenite single crystal [(Fe0.5832Mg04168)TiO3] from the city of Ouvidor (Goiás, Brazil). Hirshfeld partition was used to explore the values of w(r), dnorm and curvedness that achieve complementary surfaces for neighbouring atoms in this ionic system, and the subsequent impact on the charge distribution, allowing the ionic radius and the charges of the ilmenite sample to be modelled. [ABSTRACT FROM AUTHOR]

Optically transparent organic single crystals of (E)-N'-(2,4-dimethoxybenzylidene) benzohydrazide (DMBBH) have been grown by slow evaporation technique. The detailed crystal structure of DMBBH was determined from Single crystal X-ray diffraction (SCXRD) study. The presence of active functional groups in the compound was identified by the experimental and computational Fourier transform infrared (FTIR) and NMR analyses. The UV–Vis Spectrum reveals the optical transparency of the grown crystal in the visible region. The natural bond orbital (NBO) analysis results show that the interaction between the donor π(C2-C7) and acceptor π*(C1-N8) has the highest stabilization energy (111.9 kJ/mol) and it shows the hyperconjugation within the –CONH‒ group. The first order hyperpolarizability value β0 = 2.8501 × 10–30 esu of the synthesized compound was eight times greater than that of urea (0.3728 × 10–30 esu). The Z-scan approach revealed the nonlinear optical (NLO) behaviour and optical limiting characteristics of the molecule. [ABSTRACT FROM AUTHOR]

The title compound, [Co(C10H9O3)(C12H8N2)2(H2O)]NO3 (I), crystallizes in the triclinic space group P1 with a monomeric [Co(3-meo-cin)(phen)2(H2O)]+ cation and a nitrate anion (3-meo-cin = 3-methoxy cinnamic acid) in the asymmetric unit. The CoII ion is coordinated by four N atoms from two 1,10-phenanthroline ligands and two O atoms, the first from a methoxy cinnamate ligand and the second from a coordinated water molecule, forming a distorted octahedral geometry. Discrete entities of the cation and nitrate anion are formed by water-nitrate O--H···O and phen-nitrate C--H···O hydrogen bonds. The components are further assembled into chains along the c-axis direction. Layers are than formed by slipped π-π stacking interactions parallel to the bc plane. The intermolecular interactions in the crystal structure were quantified and analysed using Hirshfeld surface analysis. [ABSTRACT FROM AUTHOR]

The crystal and molecular structure of three derivatives of carbonyl 2-substituted pyrroles was determined by the single crystal X-ray diffraction. There are 2,2-dichloro-1-(1-methyl-1H-pyrrol-2-yl)ethan-1-one (I), 2-chloro-1-(1H-pyrrol-2-yl)ethan-1-one (II) and methyl 1H-pyrrole-2-carboxylate (III). All compounds crystallize with one molecule in the asymmetric unit in P212121 for I and II, and P21/c group for III. Despite the similar structures of the investigated compounds, the hydrogen bonds formed in their crystal structures adopt different H-bond motifs. In structure I, the dimers R12(5) and R21(7) form a chain along the b-axis, while in structures II and III, chain C(5) structural motifs are formed. The single point calculations at a ωB97XD/6-311++G(d,p) level of theory indicate that systems with N-H⋯O bonds have greater interaction energies (are more stable) compared with systems featuring C-H⋯O/Cl bonds. A descriptive Hirshfeld analysis showed that the greatest differences are visible for the H⋯H interactions. These H⋯H interactions predominate in structure III, accounting for 45% of the intermolecular interactions, while in structures I and II, they account for only 25%. Although compounds I-II contain Cl-atoms, the percentage of Cl⋯Cl interactions is rather low. In structure with two Cl-atoms (I), the contribution of the Cl⋯Cl contacts is 8.7% and for II, the contribution accounts for only 0.4% of the interactions. [ABSTRACT FROM AUTHOR]

We performed an analysis by single‐crystal X‐ray diffraction and scanning electron microscopy (SEM), aiming to solve and refine the structure of an ilmenite single crystal [(Fe0.5832Mg04168)TiO3] from the city of Ouvidor (Goiás, Brazil). Hirshfeld partition was used to explore the values of w(r), dnorm and curvedness that achieve complementary surfaces for neighbouring atoms in this ionic system, and the subsequent impact on the charge distribution, allowing the ionic radius and the charges of the ilmenite sample to be modelled. [ABSTRACT FROM AUTHOR]

The title compound, C18H14N2O3S, crystallizes in the orthorhombic crystal system and Pbca space group. The thiourea chromophore is planar to an r.m.s deviation of 0.032 Å with the thiolate sulfur atom being the most deviated. Bifurcated N—H...O intramolecular hydrogen bonds result in an S(6) supramolecular synthon. In the crystal, molecules are linked by N—H...O intermolecular hydrogen-bonding interactions and stabilized by C—H...π and π–π interactions. Hirshfeld surface analysis and fingerprint plot indicate the H...H intermolecular contacts as the highest contributor to the overall surface contacts (38%) and this is supported by the high dispersive and electrostatic interaction energies.

The title compounds, C11H11N3O3, (I), and C10H10N2O2, (II), are commercially available and were crystallized from ethyl acetate solution. The dihedral angle between the pyrazole and phenyl rings in (I) is 52.34 (7)° and the equivalent angle between the isoxazole and phenyl rings in (II) is 7.30 (13)°. In the crystal of (I), the molecules form carboxylic acid inversion dimers with an R(8) ring motif via pairwise O—H...O hydrogen bonds. In the crystal of (II), the molecules are linked via N—H...N hydrogen bonds forming chains propagating along [010] with a C(5) motif. A weak N—H...π interaction also features in the packing of (II). Hirshfeld surface analysis was used to explore the intermolecular contacts in the crystals of both title compounds: the most important contacts for (I) are H...H (41.5%) and O...H/H...O (22.4%). For (II), the most significant contact percentages are H...H (36.1%) followed by C...H/H...C (31.3%).

• The AHMP+.AMBA− compound was synthesized by the slow evaporation technique. • The present compound was characterized by SCXRD, FTIR and DFT analyses. • The O⋅⋅⋅H and H⋅⋅⋅H contacts are observed as significant interactions. • TG and DTA analyses show thermal stability up to 168 ºC of the present salt. • AHMP+.AMBA− is suitable for the fabrication of optoelectronic and photonic devices. The organic crystal (AHMP+.AMBA−) of the AHMP and AMBA organic compounds was successfully synthesized and grown by the slow evaporation solution process. The present work focuses on the crystal structure, Hirshfeld surface, spectroscopic and DFT analyses of the title salt. The crystal geometry of AHMP+.AMBA− monohydrated salt was characterized by the single-crystal XRD technique. The synthesized salt crystallizes in the triclinic crystal system and P-1 space group. The identification of the functional groups of the compound has been done by FTIR spectroscopy and DFT/B3LYP-D3/6–311++ G (d,p) level of theory. Further, Hirshfeld surface mapping and its associated two-dimensional fingerprint plots predict that the O⋅⋅⋅H and H⋅⋅⋅H interactions are dominant for stabilizing the crystal structure. TG-DTA reveals the crystal is thermally stable up to 168 ºC. The optical studies have been performed by the time-dependent DFT (TD-DFT) and UV–Vis spectroscopic methods. Moreover, the Z-scan experiment has been done to obtain third-order NLO properties. Additionally, the HOMO-LUMO energy gap, MEP maps and theoretical NLO parameters have also been calculated. [Display omitted] [ABSTRACT FROM AUTHOR]

4-(phenylazo)benzoic acid is a photosensitive trans-azobenzene derivative. Powder data from X-ray diffraction was utilized to identify the crystal structure of 4-(phenylazo)benzoic acid by applying the direct space parallel tempering technique and Rietveld refinement. The coplanarity of the azobenzene molecule is affected by the substituting electron-withdrawing carboxyl group. Both intramolecular C − H····O and C − H····N and intermolecular O–H····O, C–H····π(arene), and π(arene)····π(arene) interactions result in the crystal stabilization of the azobenzene derivative. Intermolecular O–H····O interactions combined with C − H····π (arene) and π(arene)····π(arene) interactions form a 2D zigzag framework parallel to the (001) plane. The Hirshfeld surface, when plotted over the shape index, clearly shows the presence of π(arene)····π(arene) interactions in the compound. The FMO energy parameters are calculated from DFT computations of the compound. The time-dependent density functional theory method has been used to study the influence of electron-withdrawing para-substitution on the absorption spectrum of the azobenzene compound. Mulliken population analysis was also studied to correlate the molecular packing in the crystalline state with electronic properties. The UV spectrum of the azobenzene compound was recorded, compared with the theoretical UV spectrum, and studied to see how any solvent would influence the position of peak maxima in the experimental UV spectra. The effect of various substituents on intermolecular interactions and optoelectronic characteristics is also studied here using a few similar compounds retrieved from CSD. [ABSTRACT FROM AUTHOR]

The present study serves as a comprehensive investigation into the molecular crystal structures of three polymorphic forms of ethyl maltol. Crystal structures of the polymorphs grown via slow evaporation and quench cooling crystallization processes were determined through single crystal X-ray diffraction (SCXRD) analysis. Through the utilization of SCXRD data CIF file as an input, we explored the nature and strength of intermolecular interactions, atom pair close contacts, interaction types, 2D fingerprint plots, surface characteristics and percentage of voids present within each polymorph of ethyl maltol. The comparative analysis involves the application of advanced methods, such as Hirshfeld surface analysis and 3D-energy frameworks using Crystal Explorer 17.5. In a supramolecular organization, intermolecular interaction between the carbonyl and hydroxyl groups is a collective structural motif employed among the three polymorphs. However the three polymorphs share common structural features, but the conformations within the crystal packing of each form are different from each other. Shape Index and Curvedness surfaces reveal π stacking interactions with varying properties on differing sides of the molecular moieties between the polymorph. Fingerprint analysis emphasizes that (H...H) is the predominant interaction whereas (O...H) and (H...O) interactions contribute more towards the generation of H-bond interactions in the structure of ethyl maltol polymorphs. The crystal structures of all the three ethyl maltol polymorphs stabilized by various intermolecular contacts within the Hirshfeld surface area was comparable. The interaction energy and the 3D-energy frameworks offer a visualization of the crystal packing topology, enhancing our understanding of the three-dimensional arrangement of molecules and their structural stability. The resulting overall average total energy values for Form-I, Form-II and Form-III polymorphs of ethyl maltol are -56.3 kJ /mol, -74 kJ /mol and -80.45 kJ /mol respectively which reveals that all the three polymorphs show a significant difference in their total energies and reveals further that Form-III polymorph of ethyl maltol is the most stable one while Form-I is the least stable and Form-II is metastable relatively. Moreover, the dispersion energy framework is predominant over the electrostatic energy framework. The void analysis reveals the percentage of volume occupied by the voids present in the unit cell of Form-I, Form-II, and Form-III polymorphs of ethyl maltol are found to be 7.20%, 6.55 %, and 9.43% respectively. Intermolecular interactions and three dimensional topology of crystal packing of ethyl maltol polymorphs are identified through Hishfeld Surface Analysis. [Display omitted] [ABSTRACT FROM AUTHOR]

Large-sized single crystal of imidazole was successfully grown for the first time by cost-effective modified Czochralski technique for lower melting point materials. Its monoclinic crystal system and cell parameters a = 7.7251 Å, b = 5.4450 Å, c = 9.2599 Å, and β = 110.556° were determined through single crystal and powder XRD analysis. Hisrshfeld surface analysis and 2D fingerprint plot of imidazole revealed that H···H, C···H/H···C and H···N/N···H has 49.7 %, 18.7 % and 28.9 % of overall intermolecular interactions present in the crystal. Direct band gap nature, high transmittance and lower absorption cutoff at 236 nm was found in UV–Vis spectroscopy. Thermal studies of the crystal were carried out using TGA and DSC analysis and sharp endothermic peak showed high crystallinity and thermal stability up to its melting point. Fundamental functional groups of the crystals were identified by FTIR technique. Mechanical strength of imidazole single crystal was analyzed by Vickers microhardness at different loads, and it was observed that after 20 g load crystals showed indentation size effect. Large-sized, variable diameter single crystal of new organic material imidazole was grown by using modified Czochralski technique. SCXRD and PXRD were performed to know the crystal system and space group associated to grown crystal. Intermolecular interactions present in the crystal were identified through Hirshfeld surface and fingerprint plot. Thermal stability up to its melting point and crystallinity of imidazole crystal were investigated by TGA/DSC analysis. High transmittance, low cutoff wavelength and large direct band gap of the crystal i.e. 5.28eV were obtained when crystal was undergone to optical study. Vickers microhardness study determined RISE and ISE effect crystal at different loads. Mechanical strength and optical studies made it suitable candidate for optoelectronic applications. [Display omitted] • Imidazole single crystal was grown first time using modified CZ technique. • Variable diameter of crystal achieved by changing translation & rotation rate. • Crystal shows good optical transparency and low cutoff 237 nm in UV–Vis studies. • Band gap 5.28 eV from Tauc's plot well matched with theoretical value. • Intermolecular interactions are evaluated by Hirshfeld surface analysis. [ABSTRACT FROM AUTHOR]

Low-dimensional hybrid perovskite, [Br(CH 2) 3 NH 3 ] 2 CoBr 4 (BPA-CoBr 4 , BPA = Br(CH 2) 3 NH 3 , 3-Bromopropylamine) undergoes a first-order structural phase transition ascribed with the driving force of the order–disorder transition of the 3-Bromopropylamine. [Display omitted] • one new hybrid perovskite has been synthesized with zero-Dimensional feature. • Differential scanning calorimetry (DSC) measurements exhibit BPA-CoBr4 undergoes a first-order structural phase transition. • Single crystal X-ray diffraction experiments reveal that the order–disorder transition of the 3-Bromopropylamine drives the phase transition. • UV–vis absorption spectra and density functional theory (DFT) calculations reveal that BPA-CoBr4 has a large photo energy of 4.4 eV. Zero-Dimensional (0D) metal halide materials have recently emerged as a class of potential optoelectronic materials because of the structural diversity and superior photophysical properties. Here we report a 0D cobalt bromide hybrid material, [Br(CH 2) 3 NH 3 ] 2 CoBr 4 (BPA-CoBr 4 , BPA=Br(CH 2) 3 NH 3 , 3-Bromopropylamine), in which the isolated metal halide tetrahedron (CoBr 4 2-) is completely separated each other and surrounded by the organic ligand Br(CH 2) 3 NH 3 +. Differential scanning calorimetry (DSC) measurements exhibit BPA-CoBr 4 undergoes a first-order structural phase transition, as clearly visible to a pair of weak peaks at 340 K (heating) and 317 K (cooling). Single crystal X-ray diffractions were carried out at 293 K and 360 K to explain the phase transformation mechanism, indicating it is an isostructural order–disorder type. The crystal structures which both crystalize in a monoclinic P 2 1 / c crystal symmetry and the most distinct difference between room-temperature and high-temperature structures is the order–disorder transition of the 3-Bromopropylamine, which is the driving force of the phase transition. The UV–vis absorption spectra reveal that BPA-CoBr 4 has a steep absorption edge at 280 nm corresponding to photo energy of 4.4 eV. The density functional theory (DFT) calculations were performed to study the electronic structure with narrower indirect bandgap 3.9 eV which is lower than the experimental values. PDOS plots show that the electronic states of Co-d and Br-p orbitals are mainly contributed for the VBM and CBM of BPA-CoBr 4. [ABSTRACT FROM AUTHOR]

[Display omitted] • Lanthanide complexes with 2,2′:6′,2′'-terpyridine and different β-diketones. • X-ray crystal structure and Hirshfield surfaces. • Solid-state luminescence. Six ternary lanthanide complexes with different β-diketones as primary "antenna" ligand and 2,2':6',2"-terpyridine as neutral ancillary ligand, namely [Ln(hfac) 3 (tpy)] [Ln(III) = Eu (1), Gd (2), Tb (3); hfac = hexafluoroacetylacetone; tpy = 2,2':6',2"-terpyridine] and [Ln(btfa) 3 (tpy)] [Ln(III) = Eu (4), Gd (5), Tb (6); btfa = 4,4,4-trifluoro-1-phenyl-1,3-butanedione], were synthesized and characterized by elemental analysis, infrared spectroscopy, thermogravimetric analysis, single crystal X-ray diffraction and powder X-ray diffraction. The three-dimensional Hirshfeld surface map and two-dimensional fingerprint analysis reveal that the substitution of hfac with btfa result in the decrease of the H···F/F···H and F···F interactions and the increase of the C···H/H···C and H···H interactions. Solid-state luminescence investigations indicate that the Eu(III) complexes (1 -Eu and 4 -Eu) and the Tb(III) complexes (3 -Tb and 6 -Tb) display the characteristic lanthanide-centered luminescence upon UV excitations. 1 -Eu and 4 -Eu emit red light at CIE: 0.6827, 0.3172 and CIE: 0.6819, 0.3179 with the quantum yields (QY) of 78.70 % and 68.85 % and the lifetimes (τ) of 0.768 and 0.808 ms, respectively. 3-Tb and 6-Tb emit green light at CIE: 0.2677, 0.7221 and CIE: 0.2680, 0.7217 with the QY values of 7.56 % and 1.38 % and the τ values of 0.076 and 0.022 ms, respectively. For the Eu(III) complexes, the substitution of hfac by btfa makes the QY value lower from 78.70 % to 68.85 % and slightly prolong the τ value from 0.768 to 0.808 ms, while for the Tb(III) complexes, both of the QY and τ values decrease. The results suggest that the structures of the primary β-diketone ligands could affect the luminescence performances such as QY and τ values of the Eu(III) and Tb(III) complexes. [ABSTRACT FROM AUTHOR]

This work describes the synthesis and characterization of a new copper(II) complex, [CuL(NO3)]NO3, obtained from the reaction of 3,3′-((pyridin-2-ylmethyl)azanediyl)dipropanamide (L) with Cu(NO3)2•3H2O in methanol. The ligand (L) acts as an N2O2 donor set. Various techniques, including FT-IR, UV–Vis spectroscopy, conductivity measurements, and elemental analysis, confirmed the formation of the complex. The geometrical property of this compound was determined using X-ray crystallography, which revealed a mononuclear, six-coordinate Cu(II) center with a bidentate nitrate ligand occupying the remaining coordination sites. The intermolecular interactions were studied through Hirshfeld surface analysis. The complex exhibits good solubility in water and polar organic solvents. Interestingly, it displays solvatochromism (color change based on solvent) and thermochromism (color change based on temperature) in DMSO, attributed to structural changes and reversible interactions with solvent molecules. The complex demonstrates pH-dependent color changes in an aqueous solution, acting as a potential off–on-off absorption switch. This behavior probably arises from the deprotonation of the hemilabile amide groups and switching between Cu–O(amide) and Cu-NH(amide) coordination modes. Furthermore, the complex exhibits exceptional selectivity towards the N3− anion, showing a distinct color change in its presence. This makes it a promising “naked-eye” indicator for N3− detection. [ABSTRACT FROM AUTHOR]

• A new Cd(II)-based MOF with a new (3,4,5)-connected topology was synthesized. • The MOF exhibits best photocatalytic degradation of NFT upto to ∼99.66% within1 h. • The effects of initial concentration of NFT and photocatalyst dosage on the photocatalytic performance of 1 have been studied. • The plausible photocatalytic mechanism by 1 to photodegrade NFT has been proposed using density of states plot and Hirshfeld surface analysis. A new Cd(II)-based MOF with composition [Cd 3 (bpyp) 3 (HCOO) 4 (H 2 O) 2 ·2NO 3 −] n (1) (bpyp = 2,5-bis(pyrid-4-yl)pyridine) have been synthesized and characterized by single crystal X-ray diffraction and FTIR spectroscopy. The MOF 1 forms 3D framework comprising elliptical channels of size 5.1×8.8 Å along the c- axis and possess (3,4,5)-connected topology. The MOF have been employed as catalyst for photodegradation of antibiotics such as nitrofurantoin (NFT), nitrofurazone (NFZ) and furazolidone (FZD). Amongst, these antibiotics, the MOF exhibits best photocatalytic degradation of NFT upto to ∼99.66% in 1 h. The photocatalytic efficacy of MOF 1 against antibiotics follows the order NFT > NFZ > FZD. The impact of NFT concentration as well as photocatalyst dosage on catalytic efficacy of 1 have been explored. These experiments suggest that most appropriate reaction conditions for 1 assisted photodecomposition of NFT are 5 mg dose of 1 and 40 ppm starting NFT amount. The reactive oxygen species (ROS) quenching experiments suggest that superoxide (O 2 ·−) is majorly responsible for NFT decomposition. The plausible mechanism employing which the MOF 1 photodegrades NFT has been explained by density of states plot and Hirshfeld surface analysis. Further, LCMS studies have been performed to explore the possible intermediates formed during photodegradation of NFT. [Display omitted] A new Cd(II)-based MOF with 2,5-bis(pyrid-4-yl)pyridine) ligand synthesized and characterized and used as photocatalysts for photodegradation of antibiotics. [ABSTRACT FROM AUTHOR]

• Structural and spectroscopic characterization of a chalcone. • DFT studies were done. • Vibrational study was carried out. • Chalcone can modulate the resistance of strains SA1199B and K2068. • Chalcone inhibited the efflux pump systems. Chalcones are compounds with biological activities in different beings. They have a simple and easy to handle structure due to the α-β-unsaturated bridge responsible for most biological activities. They are facilitating the synthesis of compounds that are more effective in combating severe bacterial infections and other pathologies that, together with known antibiotics, can potentiate their action. This work's objective was to study chalcone (E)-1-(4-aminophenyl)-3-(thiophen-2-yl)prop‑2-en-1-one (C 13 H 11 NOS) by single-crystal X-ray Diffraction (XRD), Fourier Transform Raman (FT-Raman), Attenuated Total Reflection Fourier Transform Infrared (ATR-FTIR), and Ultraviolet-visible (UV–Vis) spectroscopy. Theoretical quantum chemistry calculations were performed to obtain information about their chemical and physical properties. In vitro assays of antibacterial activity, and efflux pump and in silico study by docking molecular were carried out. The pharmacokinetic properties were predicted by metabolism, excretion, and toxicity (ADMET). These results indicate that chalcone can modulate the resistance of strains SA1199B and K2068 to the fluoroquinolones Norfloxacin and Ciprofloxacin, probably through inhibition of the NorA and MepA pumps respectively. [Display omitted] [ABSTRACT FROM AUTHOR]