Synthesis, crystal structure, Hirshfeld surface and DFT studies of ([Cu(3-ptp)(2)(p-TS)(2)]) from decomposition of tosylhydrazone

WOS: 000449901900008(3-ptp) and (p-TS) compounds are formed by decomposition of the tosylhydrazone ligand (LH). A mechanism for the decomposition of tosylhydrazone is proposed. The compounds formed by the decomposition coordinated to Cu(II) and its octahedral complex is formed. The single-crystal X-ray structure of the [Cu(3-ptp)(2)(p-TS)(2)] complex is reported by X-ray diffraction method and it is characterized by H-1 NMR technique. The [Cu(3-ptp)(2)(p-TS)(2)] complex is monoclinic crystal system and P 2(1) space group and contains two molecules in the unit cell (Z=2, a =8.09750(10) angstrom, b= 24.1689(4) angstrom, c = 8.9547(2) angstrom, beta = 98.4070(10)degrees). In addition to the experimental X-ray analysis of the complex, the molecular structure of the complex was studied theoretically by using DFT of the computational chemistry methods. The complex is optimized with the B3LYP/6-31G method. In addition, molecular electrostatic potential mapping and the global reactivity parameters were obtained and the interactions between the molecule with DNA bases such as adenine, cytosine, guanine, and thymine was investigated by using the ECT (electrophilicity-based charge transfer) method and Delta N (charge transfer). Hirshfeld surface of Cu(II) complex was investigated and the interaction energies between the molecules participating in the C-H center dot center dot center dot O interactions in the complex structure were calculated by CE-HF energy model, and the energy values were found to be -212.01 and -73.07 kJ mol(-1). (C) 2018 Elsevier B.V. All rights reserved

Synthesis, structural characterization, Hirshfeld surface analysis, antimicrobial activity, and DNA cleavage studies of (Z)-4-methyl-N '-(phenyl(pyridin-2-yl)methylene)benzenesulfonohydrazide and its Co(II), Ni(II) and Zn(II) complexes

WOS: 000487930600077The NNO tridentate Schiff base ligand of 2-benzoyl pyridine sulfonyl hydrazone (HL) and its transition metal complexes [CoL2] (1), [NiL2] (2) and [ZnL2] (3) have been synthesized and characterized by analytical and spectroscopic studies. The molecular structures of HL and [NiL2] (2) have been investigated by X-ray diffraction and DET/B3LYP methods. Based on the optimized structures, a single point energy calculation was made for HL and (2) in the different solvent media. The stability of the molecular structures was investigated in different solvent environments by calculating the molecular orbital energies and total energies of the molecular structures. The global reactivity parameters were obtained and the interactions between the molecules with DNA bases such as adenine, cytosine, guanine, and thymine were investigated by using the ECT (electrophilicity-based charge transfer) method and Delta N (charge transfer). Hirshfeld surfaces of HL and (2) complex were investigated and the interaction energies between the molecules participating in C-H center dot center dot center dot O/pi interactions in the molecular structures were calculated by using the CE-HF energy model. From elemental analysis data, the metal-ligand ratio of the complexes was found to be 1:2. All compounds were examined for their antimicrobial activity against pathogenic microorganisms by the well-diffusion method. DNA cleavage studies of compounds were screened by the agarose gel electrophoresis method. The results showed that complex (3) showed highly nicking activity, while HL, (1) and (2) complexes didn't show any nicking activity. (C) 2019 Elsevier B.V. All rights reserved.Ahi Evran University Scientific Research Projects Coordination Unit.Ahi Evran University [TIP. A4.18.005]This work was supported by the Ahi Evran University Scientific Research Projects Coordination Unit. (Project Number: TIP. A4.18.005). The authors acknowledge to Central Research and Application Laboratory, Kirsehir Ahi Evran University. The authors acknowledge to Scientific and Technological Research Application and Research Center, Sinop University, Turkey, for the use of the Bruker D8 QUEST diffractometer

Experimental (X-ray, FT-IR, and UV-Vis Spectroscopy) and Theoretical Methods (DFT Study) of N'-(Dipyridin-2-ylmethylene)-4-methylbenzenesulfonohydrazide

WOS: 000426251000022A new hydrazone derivative was synthesized and characterized by IR, UV-Vis spectroscopy, elemental analysis and single-crystal X-ray diffraction. The compound was established to reveal antibacterial activity. The compound (C18H16N4O2S) crystallizes in monoclinic crystal system with C2/c space group. The molecular structure is stabilized by a C-H center dot center dot center dot O intermolecular hydrogen bond. Quantum chemical calculations based on DFT/B3LYP/6-31G(d, p) were carried out and the results were compared with the experimental data. The calculated vibrational frequencies were used to determine the types of molecular motions associated with each of the observed experimental bands. UV-Vis absorption spectra of the compound calculated by TD-DFT have been ascribed to their corresponding molecular structure and electron transitions

Crystal structure and Hirshfeld surface analysis of two 5,11-methanobenzo[g][1,2,4]triazolo[1,5-c][1,3,5]oxadiazocine derivatives

In the title compounds, 9-bromo-2,5-dimethyl-11,12-dihydro-5H-5,11-methanobenzo[g][1,2,4]triazolo[1,5-c][1,3,5]oxadiazocine, C13H13BrN4O (I), and 7-methoxy-5-methyl-2-(pyridin-4-yl)-11,12-dihydro-5H-5,11-methanobenzo[g][1,2,4]triazolo[1,5-c][1,3,5]oxadiazocine, C18H17N5O2 (II), the triazole ring is inclined to the benzene ring by 85.15 (9) and 76.98 (5)° in compounds I and II, respectively. In II, the pyridine ring is almost coplanar with the triazole ring, having a dihedral angle of 4.19 (8)°. In the crystal of I, pairs of N—H...N hydrogen bonds link the molecules to form inversion dimers with an R22(8) ring motif. The dimers are linked by C—H...π and C—Br...π interactions forming layers parallel to the bc plane. In the crystal of II, molecules are linked by N—H...N and C—H...O hydrogen bonds forming chains propagating along the b-axis direction. The intermolecular interactions were investigated using Hirshfeld surface analysis and two-dimensional fingerprint plots, and the molecular electrostatic potential surface was also analysed. The Hirshfeld surface analysis of I suggests that the most significant contributions to the crystal packing are H...H (42.4%) and O...H/H...O (17.9%) contacts. For compound II, the H...H (48.5%), C...H/H...C (19.6%) and N...H/H...N (16.9%) interactions are the most important contributions

Synthesis, characterization and biological activities of Ni(II), Cu(II) and UO2(VI) complexes of N '-((2Z,3E)-3-(hydroxyimino)butan-2-ylidene)-2-phenylacetohydrazide

WOS: 000449141100005In this study, the mononuclear Ni(II), Cu(II) and UO2(VI) complexes of N'-((2Z,3E)-3-(hydroxyimino) butan-2-ylidene)-2-phenylacetohydrazide ligand (LH2) have been synthesized. All compounds have been characterized by using elemental, spectral, X-ray analyses and magnetic moment measurements. The IR spectra of Ni(II) and UO2(VI) complexes show that LH2 has coordinated to the metal ions in tridentate manner with ON2 donor sites of deprotonated phenolic -OH, the imine N atoms of hydrazone (CO=N) and oxime (C=N-OH) groups. In the Cu(II) complex, the ligand is ketoamine form and bond to metal ion via carbonyl oxygen, imine nitrogen atoms of oxime and hydrazone groups. The spectral and magnetic studies show that the Ni(II), and Cu(II) complexes exhibit octahedral geometry. UO2(VI) complex has a monomeric structure constructed of a hexagonal bipyramidal uranyl centre with two monodentate ligand in trans-position. Newly complexes have been tested for antimicrobial and antioxidant activity. All of the complexes have active against L mono cytogenes, M. luteus, S. epidermis, B. cereus, S. typhi H, E. coli, Klebsiella pneumonia, Br. abortus and C albicans. Results of antioxidant activities indicate that the ligand and complexes have multiple antioxidant activities, such as total antioxidant (phosphomolybdenum) assay, reducing power, free radical (DPPH center dot), superoxide anion and ABTS' scavenging activity tests. The Ni(II) complex exhibited more effective total antioxidant activity and reducing power than BHA and trolox but weak the ABTS(center dot+), free radical (DPPH center dot), and superoxide anion (O-2(center dot-)) scavenging activity. The ABTS(center dot+), and DPPH* scavenging activities of Cu(II) were found excellent in comparison with standards. Ni(II), and UO2(VI) acted a powerful inhibitor of superoxide anion. The Cu(II) complex crystallized in the monoclinic space group C2/c, while UO2(VI) complex crystallized in the monoclinic space group P2(1)/c. (C) 2018 Elsevier B.V. All rights reserved

Synthesis, structural characterization, Hirshfeld analyses, and biological activity studies of Ni(II) and Zn(II) complexes containing the sulfonohydrazone group

WOS: 000447787500014In this work, the nickel ([NiL2]) and zinc ([ZnL2]) complex structures of N'-(dipyridin-2-ylmethylene)-4-methylbenzenesulfonohydrazide [LH] have been synthesized. The structures of the complexes have been investigated by using X-ray single crystal, elemental analysis, FTIR, and UV-Vis spectrophotometric methods. The two compounds crystallize isotypic in monoclinic space group P2(1)/c. From elemental analysis data, the stoichiometry of the complexes was found to be 1:2 (metal/ligand). IR spectra indicate that the ligand behaves as tridentate with an NNO donor sequence in its enolate form. The coordination of the metal atoms takes place through the pyridine nitrogen, imine nitrogen, and sulfonyl oxygen atoms. Thermal analysis of [NiL2] and [ZnL2] complexes were performed and the thermoanalytical curves obtained. Hirshfeld surfaces of [NiL2] and [ZnL2] complexes were investigated and the interaction energies between the molecules participating in C-H center dot center dot center dot pi interactions in the complex [NiL2] were calculated by using the CE-HF energy model, and the energy values were found to be -76.27 and -57.08 kJ mol(-1), respectively. Additionally, the ligand and the complexes were examined for their antimicrobial activity against pathogenic microorganisms by the well-diffusion method. These compounds were exhibited the varying degree of inhibitory effects on the growth of different tested pathogenic strains

XRD, FTIR, ¹H NMR, ¹³C NMR and UV spectroscopic and computational studies of [3-(hydroxyimino)butan-2-ylidene]furan-2′-carbohydrazide

<p>[3-(hydroxyimino)butan-2-ylidene]furan-2′-carbohydrazide (1) has been synthesized and characterized by IR, 1H NMR, 13C NMR, UV/vis and X-ray diffraction. In addition to the experimental studies, the optimized structure, vibrational parameters, chemical shifts, thermodynamic properties, ionization energy, electron affinity, electronegativity, global chemical hardness and chemical softness of the molecule have been investigated by using DFT with B3LYP/6.311G(d, p) and PBEPBE/6.311G(d, p) basis sets. HOMO and LUMO energies were calculated by TD-DFT approach in two different solvents. The experimental results of the compound have been compared with theoretical results and it is found to show good agreement with calculated values.</p