A new 3-(5-methyl-2-thiazolylamino)phthalide molecule, 3-((5-methylthiazol-2-yl)amino)isobenzofuran-1(3H)-one, was synthesized and characterized experimentally by FT-IR, NMR, UV-Vis, and single-crystal X-ray analysis and theoretically by quantum chemical calculations. The single-crystal X-ray studies revealed that the compound crystallizes in the monoclinic space group P-2(1/c) with unit-cell parameters a = 8.0550(6) angstrom, b = 6.1386(3) angstrom, c = 23.3228(18) angstrom, beta = 97.724(6)degrees and Z = 4. Optimized geometries and the vibrational frequencies were studied at the density functional theory (DFT) level by using the hybrid functional B3LYP with a 6-311 G (d,p) basis set. The title compound was evaluated for its anti-quorum sensing (anti-QS) activity on Chromobacterium violaceum 12472 and additionally for its antibacterial activity against Staphylococcus aureus 29213, Staphylococcus epidermidis 12228, Pseudomonas aeruginosa 27853, Escherichia coli 25922, and Proteus mirabilis 14153. The lowest MIC value was 0.24 mu g/mL for S. aureus 29213 and the highest MIC value was 30.75 mu g/mL for E. coli 25922. While anti-bacterial activity was observed in those other than the S. epidermidis and P. Mirabilis, anti-QS activity wasn't detected. Investigations on dsDNA binding affinity indicate that the title compound binds to dsDNA via the groove binding mode. Molecular docking calculations and molecular dynamics simulations results showed also that the title compound prefers binding to the minor groove of dsDNA and remains stable in the minor groove throughout the molecular dynamics simulation. Communicated by Ramaswamy H. Sarma

In this work, a new silver (I) complex, [Ag(3-pye)2(H2O)](NO3) where 3-pye=1-(3-pyridinyl) ethanone, has been synthesized and characterized by elemental analyses, FT-IR, fluorescence spectroscopy, and single X-ray crystallography. The X-ray diffraction analysis revealed that the Ag(I) complex crystallized in the monoclinic system with the C2/c space group. Computational studies were performed using DFT approache on the present complex to get insight into the structural parameters, spectral characteristics and electronic properties. The characterization results were found to be consistent with the proposed structure of the complex, and the DFT approach supported the experimental results. Also, Hirshfeld surface analysis was used to identify the non-covalent interactions within the crystal structure as well as to visualize the conformity of the crystal structure.

This study was set out to introduce a newly synthesized cadmium complex, [Cd(4-tertbutyl-pyridine)(2)I-2], where t-BP = 4-tert-butyl pyridine. The complex was synthesized and characterized using elemental analysis, X-ray diffraction, FTIR, and photoluminescence combined with DFT calculations. The X-ray analysis of (Cd(t-BP)(2)I-2) revealed that the Cd center is approximately tetrahedrally coordinated with two nitrogen atoms from the 4-tertbutylpyridine groups and the two I ions forming an approximately tetrahedral geometry with tau(4) = 0.89. The presence of various intermolecular interactions and 2 D-fingerprint regions is supported by the Hirshfeld surface analysis. In the theoretical calculations, the density functional theory (DFT) method with the PBEPBE functional, the SDD basis set for Cd and I, and the 6-311 G(d) basis set for C, N, and H at the B3LYP/LANL2DZ level were chosen as the computational method. Systems based on electronic and optical properties were also discussed. The frontier molecular orbitals (FMO) analysis, chemical activity, local reactivity descriptors (Fukui functions), and NLO properties were examined for the compound at the LANL2DZ level of theory. The Cd(II) complex was studied by using molecular docking analysis to identify the active site and binding energies with anti-cancer receptors.

Four new 2D coordination polymers based on 4-carboxy-1-(4-carboxybenzyl)pyridinium bromide (H(2)cbpyBr), formulated as {[Ce(mu-cbpy)(mu(4)-cbpy)(H2O)(2)]Br center dot 7H(2)O center dot CH3CN} n (1), {[Pr(mu-cbpy)(mu(4)-cbpy)(H-2 O)(2)]Br center dot 2H(2)O center dot CH3CN}(n) (2), {[Gd(mu-cbpy)(mu-cbpy)(mu-CHOO)]center dot 4H(2)O center dot C2H5OH}(n) (3) and {[Er(mu-cbpy)(mu-cbpy)(mu-CHOO)]center dot 2H(2)O center dot C 2H5OH}(n) (4) were synthesized under solvothermal conditions and their characterizations were carried out with single crystal X-ray diffraction, IR spectroscopy, elemental and thermal analyses. Single-crystal X-ray diffraction analyses revealed that compounds 1-4 displayed 2D structures with 44.62 point symbol and sql topology. The adjacent 2D layers were extended to 3D supramolecular framework through the O-H center dot center dot center dot pi and pi center dot center dot center dot pi interactions between pyridine and phenyl rings. The cbpy ligand in compounds 1-4 adopted four different coordination modes. (C) 2021 Elsevier B.V. All rights reserved.

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

Cu2SnS3 is a good alternative to solve the problems related to CdTe and CIGS absorber layers having toxic, expensive and rare-earth elements. In this study, CTS films were obtained by a two-stage process that includes sulfurization of Sn-Cu metallic precursors stacked by thermal evaporation. Sulfurization process was carried out in the temperature range of 400-550 degrees C, and the role of the sulfurization temperature on secondary phases of CTS films was reported. XRD and Raman analyzes revealed that CTS film sulfurized at 550 degrees C has a highly crystalline tetragonal-CTS phase, and undesirable CuS secondary phase can be significantly minimized due to increased sulfurization temperature. Elemental analyses showed that desired Cu-poor stoichiometry was reached at 550 degrees C and 550 degrees C. Optical analyzes indicated that optical band gap values approached the optimum value for photovoltaic applications, and 1.39 eV was reached especially for CTS-550 film. Thickness and optical constants of the films were determined using spectroscopic ellipsometry. CuS secondary phase in Cu-rich CTS-400 and CTS-450 films brought metallic behavior to the materials, and electrical resistivity of the Cu-poor CTS-550 film approached the appropriate value for photovoltaic applications. Besides, surface analyzes proved that sulfurization temperature has a strong effect on the surface properties and the film surface became more compact at 550 degrees C. As a result, this study showed that higher sulfurization temperatures (especially 550 degrees C) contribute to the solution of the CuS secondary phase problem, which limits the performance of CTS-based solar cells.

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

A series of isostructural 3D lanthanoid coordination polymers, {[Ln(mu(4)-cbpy)(2)]Br center dot xsolvent}(n) (Ln = La(1), Pr(2), Nd(3), Sm(4), Gd(5), Tb(6), Dy(7) and Ho(8), (H(2)cbpy)Br = 4-carboxy-1-(4-carboxybenzyl)pyridinium bromide), have been solvothermally synthesized and characterized by single-crystal X-ray diffraction, IR and elemental analysis. Powder X-ray diffraction (PXRD) and thermal analyses (TG, DTA and DTA) of 1-8 were also investigated. The single crystal X-ray diffraction analyses revealed that 1-8 were isostructural and crystallized in the monoclinic space group C2/c. In the complexes, each cbpy(-) acts as a tetrakis(monodentate) to connect to four Ln(III) ions. A pair of Ln(III) ions are coordinated by four carboxylate oxygen atoms to form paddle-wheel {Ln(2)(RCOO)(4)} secondary building units which are connected by four cbpy(-) ligand to form a 3D structure with scu topology.

The 2D coordination polymer of Cu(II), [Cu(5-aip) (3-pic)(2)](n) (5-aip = 5-aminoisophthalato, 3-pic = 3-picoline) was characterized by elemental analysis, FT-IR and UV-Vis spectroscopy and single crystal XRD techniques. The X-ray single crystal data revealed that the polymeric coordination complex crystallizes in the monoclinic system with P2(1)/n space group and Cu(II) ion has five (square pyramidal) coordination number. X-ray diffraction analysis show that Cu(II) has a distorted square pyramidal geometry with tau = (175.75-160.0)/60) = 0.2625. Hirshfeld surface analysis was carried out, which reveals the nature of intermolecular contacts, the fingerprint plots and molecular surface contours (d(norm), d(i) and d(e)) provide the information about the percentage contributions [H center dot center dot center dot H (40.5%), C center dot center dot center dot H (29.2%), Cu center dot center dot center dot O (4.7%), N center dot center dot center dot H (4.9%), N center dot center dot center dot O (1.5%) and O center dot center dot center dot H (17.4%)] and revealed them major and minor contributions of the bond interactions for [Cu(5-aip) (3-pic)(2)](n) complex. According to UV-Vis spectrum, d-d transition observed at 712 nm (epsilon = 65 dm(3)mol(-1)cm(-1)) which is assigned to the d(z)(2) (a(1)) -> d(x-y)(22) (b(1)) transition. Thermogravimetric analysis was carried out to fallow the thermal stability of the complex. (C) 2020 Elsevier B.V. All rights reserved.

Water contamination via poisonous heavy-metal ions, above all Pb2+, has been a great universal concern leading to severe hazards to human health. Today, creating novel adsorbents with the ability to chelate these ions with a high decontamination potential is of great interest. In this work, we targeted the design of a pillar-layered Co-based metal-organic framework (MOF), named TMU-74, with amide functional groups on its pillar backbone to achieve fast, effective, and selective Pb2+ ions removal from contaminated water samples. This structure shows 385.71 mg g(-1) sorption capacities of Pb2+ in 20 min. Moreover, the adsorption data for Pb2+ ion fit well with the Langmuir model. The adsorption kinetics was similarly investigated, and the data are in good agreement with a pseudo-first-order kinetic model. Thermodynamic outcomes also exhibited the endothermic and spontaneous nature of adsorption. This study showed that applying pillars with a free amide core into MOFs can be an easy and useful technique for enhancing the effectiveness of MOFs toward wastewater remediation in comparison to nonpillared structures.

Methyl 2-((3R,4R)-3-(naphthalen-1-yl)-4-(phenylsulfonyl) isoxazolidin-2-yl) acetate (3e) was synthesized and characterized by XRD, FT-IR, UV–Vis and NMR techniques. All theoretical computations were calculated by using density functional theory (DFT) B3LYP method with the help of 6-311G(d,p) basis set. Theoretical calculations help to obtain detailed information about local & global chemical activities, molecular and chemical properties which are reveal the electrophilic and nucleophilic nature. Accordingly, global (FMOs, hardness & softness parameters) and local (MEP, FF, net charges) chemical activity descriptors were examined. To determine the non-linear optical behaviours of title compound; the total dipole moment, mean polarizability and first-order hyperpolarizability values have been examined.

N-(2-pyridylmethyl)-L-histidine functionalized Fe3O4 magnetic nanoparticles (PMHis@Fe3O4 MNPs) efficiently catalyzed the three-component Mannish-type reaction of ketones, aromatic aldehydes, and anilines to synthesize beta-amino ketones in good to high yields. Mannich adducts were obtained in moderate to high diastereoselectivity, favoring anti isomers. The imidazole moiety of PMHis residue on a catalyst plays an important role in the diastereoselectivity. PMHis@Fe3O4 MNPs were prepared by the simple coprecipitation from an aqueous solution of Fe2+ and Fe3+ ions using NH4OH in the presence of L-histidine, followed by reductive amination with 2-pyridine carbaldehyde in the presence of NaBH4. Obtained PMHis@Fe3O4 MNPs were characterized by FT-IR, XRD, VSM, BET, TGA, SEM, EDX, and TEM analyses. (C) 2020 Sharif University of Technology. All rights reserved.

In this report, 3-((4,6-dimethylpyrimidin-2-yl)amino)isobenzofuran-1(3H)-one have been synthesized via reaction between phthalaldehydic acid and 2-amino-4,6-dimethylpyrimidine in 90% yields and characterized by Infrared (IR), Nuclear Magnetic Resonance (NMR), Ultraviolet–visible (UV–Vis), X-ray single crystal diffraction techniques. The single-crystal X-ray analysis shows that the title compound crystallizes in the triclinic space group P-1 with unit-cell parameters a = 7.9351(4) Å, b = 11.1687(6) Å, c = 16.1281(9) Å, α = 73.713(5)°, β = 80.362(5)°, γ = 72.882(4)° and Z = 4. A theoretical study with hybrid functional B3LYP 6-311G (d, p) basis set have been used in calculations. The structural and electronic properties have been detailed. The title compound was screened for its antioxidant activity by (1,1-diphenyl-2-picryl hydrazyl) free radical scavenging (DPPH), Ferric ion reducing antioxidant power (FRAP), total phenolic contents (TP) assays and its ferrous ions chelating property. Electronic absorption titration, thermal denaturation measurement and viscosity techniques were used to determine the interaction between double stranded DNA (dsDNA) and compound 1. In three techniques, the mode of binding of compound 1 to dsDNA is minor groove. The UV–Vis measurement results allowed the calculation of the binding constant showing the binding strength of compound 1 to dsDNA was calculated as 8.13 × 104 ± 0.07 L mol−1. Moreover, the molecular docking calculations have been performed to investigate the compound–DNA interactions, computationally. In molecular docking calculations, it was observed that for the title compound, the lowest energy docking pose takes place in the minor groove of DNA and in addition to minor groove binding, interactions between the compound and the consecutive base pairs of DNA which may cause a partial intercalation were also observed. Results showed that title compound – DNA complex is stabilized by several hydrogen bonds, and Pi-alkyl interactions also take part in the stabilization of the complex. Binding affinities of the lowest energy docking pose of the title compound was found to be −8.3 kcal/mol.

This work includes the syntheses, molecular and electronic structure analyses of two novel secondary amide compounds 3-acetoxy-2-methyl-N-(2-methoxyphenyl)benzamide, 1 and 3-acetoxy-2-methyl-N-(3-methylphenyl)benzamide, 2. The title compounds were characterized by X-ray single crystal diffraction, FT-IR, 1H NMR and 13C NMR techniques and quantum chemical calculations were used for the investigations on electronic structure. X-ray diffraction analyses show that both compounds 1 and 2 crystallized in the triclinic system with space group P-1. While the characteristic amide bands were observed in IR and NMR spectra, crystallographic studies indicate that the supramolecular structures were stabilized by intramolecular and intermolecular hydrogen bonds and C–H … π interactions for both compounds. Beside the experimental studies, natural bond orbital and molecular electrostatic potential analyses were carried out to understand the intramolecular charge transfers and hydrogen bonding behaviors of compounds.

In this paper, we report the synthesis, X-Ray structure, FTIR and thermal characterization, and computational investigations of a silver (I) complex, bis (methyl 4-pyridyl ketone) nitrato silver (I) (I),[Ag(M4PK)2 NO3] (M4PK = methyl 4-pyridyl ketone, C7H7N0). The silver atom in the complex (I) is surrounded by two N atoms from two methyl 4-pyridyl ketone ligands and one O atom from nitrate ion adopting a distorted T-shaped geometry. The molecular geometry was also optimized by using density functional theory (DFT/B3LYP) methods with the LANL2DZ basis set and geometric parameters were compared with the experimental data. The complete assignments of all vibrational frequencies were performed by potential energy distributions by using SQM program. Molecular electrostatic potential (MEP) distribution, frontier molecular orbitals, non-linear optical properties, thermodynamic parameters, charge analysis of the title compound were also investigated. The thermodynamic parameters of the crystal at different temperature were calculated, revealing the correlations between standard heat capacity, entropy, enthalpy changes and temperature. (C) 2019 Elsevier B.V. All rights reserved.

{[Ag(FBPY)(2)](+)(FBPYH)(+)}(OTF)(2), FBPY=FPhC(O)C(H)PPh3, FBPYH =FC6H4COCH2PPh3, OTF=CF3SO3, a ylidic complex, was prepared through the reaction of silver trifluoromethanesulfonate (AgOTf) and ylide [FBPY] in 1:2 M ratio and characterized using various techniques. X-ray crystallography was used to determine the crystal structure. CT-DNA binding interaction of the synthesis compound was tested by fluorescence spectroscopy, UV-Vis absorption spectroscopy, and viscometric titration method. The data by the analysis revealed that the Ag complex could bind to DNA through the groove binding mode. The emission titration of bovine serum albumin (BSA) with the complex showed a static process for the fluorescence quenching mechanism of BSA. In addition, the donor (BSA) - acceptor (Ag complex) distance was calculated by using fluorescence resonance energy transfer (FRET). The results of competitive binding by means of Warfarin, Ibuprofen and Digoxin site markers revealed that the complex was bound to the site I of BSA. Notably, molecular docking studies were used for the determination of DNA and BSA-Ag (I) complex binding. Finally, it was shown that the complex had remarkable in vitro cytotoxicity against melanoma (B16F0) and colon carcinoma (C26) cancer cell lines, as shown by the use of MIT([3-(4,5- dimethylthiazol-2-yl)-2,5-diphenyl-tetrazolium bromide] colorimetric assay. (c) 2018 Elsevier B.V. All rights reserved.

The molecular structure of the title compound, C 14 H 11 ClN 2 O 4 , was determined by single crystal X-ray diffraction. The compound crystallizes in the monoclinic sp. gr. P 2 1 / c with Z = 4. The title compound, C 14 H 11 ClN 2 O 4 , is a Schiff base which adopts the phenol-imine tautomeric form in the solid state.The molecule is almost planar and the dihedral angle between the planes of two aromatic ring is 2.2(1)°. The molecular structure is stabilized by intramolecular O–H···N hydrogen bond which generates a six-membered ring. In the crystal structure, the molecules are linked together by intermolecular C–H···O interactions.