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Abstract Cu(II) complex of (BINO)Cu, (E)-2,4-di-tert-butyl-6-((3-iodo-4-methylphenylimino)methyl)phenol, has been synthesized and characterized by FT-IR, UV–Vis and X–ray diffraction techniques. The (BINO)Cu complex crystallizes in the... more
Abstract Cu(II) complex of (BINO)Cu, (E)-2,4-di-tert-butyl-6-((3-iodo-4-methylphenylimino)methyl)phenol, has been synthesized and characterized by FT-IR, UV–Vis and X–ray diffraction techniques. The (BINO)Cu complex crystallizes in the triclinic space group P-1 with a = 14.0545 (5) A, b = 18.5744 (8) A, c = 20.0541 (7) A, α = 93.317 (3)°, β = 109.053 (3)°, ɣ = 95.229 (3)°, Z = 4 and Z’ = 2, the asymmetric unit contains 2 molecules. X–ray diffraction technique results showed that title complex is in a distorted square environment with τ=0.0436. Also, Hirshfeld surface (HS) analysis is carried out to understand the molecular interactions (fingerprint plots) and molecular surface contours. The close contacts of H⋯H/H⋯H (61.9%) and Cl⋯H/H⋯Cl (15.8%) shows a largest portion of total HS. Optimization of the title molecule was studied using B3LYP and M05–2X functionals in DFT method at the LANL2DZ basis set. Theoretical calculations is a good way for obtaining detailed information about local and global chemical activity, molecular and chemical properties which are reveal the electrophilic and nucleophilic nature. According to local chemical activity results (MEP, Fukui function and net charge analyses), the optimized structure shows more electrophilic nature than nucleophilic one. Optimized structure is a soft molecule ( η =1.689 eV for spin α and η = 1.131eV for spin β and s = 0.296 eV-1 for spin α and s = 0.442 eV-1 for spin β) so it shows very high chemical reactivity, low kinetic stability and displays higher intramolecular charge transfer. The stability of the molecule arising from hyperconjugative interactions, charge delocalization was analyzed by using natural bond orbital analysis (NBO).
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Abstract Four new substituted piperazineglyoximes. 4-methyl-1-piperazineglyoxime (MPGH2) 4-benzyl-1-piperazineglyoxime (BPGH2), 1.2-bis(4-methylpiperazine)glyoxime (BMPGH2) and 1,2-bis(4-benzylpiperazine)glyoxime (BBPGH2) have been... more
Abstract Four new substituted piperazineglyoximes. 4-methyl-1-piperazineglyoxime (MPGH2) 4-benzyl-1-piperazineglyoxime (BPGH2), 1.2-bis(4-methylpiperazine)glyoxime (BMPGH2) and 1,2-bis(4-benzylpiperazine)glyoxime (BBPGH2) have been synthesized by the reactions of anti-chloroglyoxime or dichloroglyoxime with substituted piperazines in ethanol. All these glyoximes are in the anti-form according to 1H NMR. 13C NMR and IR spectral data. The complexes of Cu(II). Co(II) and Ni(II) with these four glyoxime ligands have been prepared and characterized by using IR and UV-VIS spectral data and elemental analyses
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In vitro interaction between (E)-1-[(2-phenoxyphenylimino)methyl]naphthalen-2-ol (2-PPMN) and calf thymus DNA (ct-DNA) at physiological pH was investigated by means of square-wave (SW) voltammetry and computational docking techniques. SW... more
In vitro interaction between (E)-1-[(2-phenoxyphenylimino)methyl]naphthalen-2-ol (2-PPMN) and calf thymus DNA (ct-DNA) at physiological pH was investigated by means of square-wave (SW) voltammetry and computational docking techniques. SW voltammetry study for 2-PPMN at pH 7.40 showed a cathodic peak at −1.520 V. By adding of ct-DNA, the cathodic current of 2-PPMN decreased due to intermolecular interaction. The effect of temperature on this interaction was also studied using voltammetric studies. The binding constants were determined from voltammetric data. According to van’t Hoff equation, ΔH and ΔS values were calculated as 124.68 kJ mol–1 and 526.16 J mol–1 K–1, respectively. Thermodynamic binding studies of 2-PPMN with ct-DNA suggested that hydrophobic forces played a main role and entropy favoured. The computational docking results revealed that 2-PPMN bound to the minor groove of ct-DNA and this interaction had a binding energy of −7.4 kcal mol–1.
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Four new substituted piperazineglyoximes. 4-methyl-1-piperazineglyoxime (MPGH2) 4-benzyl-1-piperazineglyoxime (BPGH2), 1.2-bis(4-methylpiperazine)glyoxime (BMPGH2) and 1,2-bis(4-benzylpiperazine)glyoxime (BBPGH2) have been synthesized by... more
Four new substituted piperazineglyoximes. 4-methyl-1-piperazineglyoxime (MPGH2) 4-benzyl-1-piperazineglyoxime (BPGH2), 1.2-bis(4-methylpiperazine)glyoxime (BMPGH2) and 1,2-bis(4-benzylpiperazine)glyoxime (BBPGH2) have been synthesized by the reactions of anti-chloroglyoxime or dichloroglyoxime with substituted piperazines in ethanol. All these glyoximes are in the anti-form according to H NMR. C NMR and IR spectral data. The complexes of Cu(II). Co(II) and Ni(II) with these four glyoxime ligands have been prepared
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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... more
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.
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Abstract The copper(II) complex of Schiff base ligand was synthesized from the reaction of 2-hydroxy-1-naphthaldehyde with 2,4-dichlorobenzenamine. The complex was characterized by FT-IR and UV–Vis. spectroscopies and single-crystal X-Ray... more
Abstract The copper(II) complex of Schiff base ligand was synthesized from the reaction of 2-hydroxy-1-naphthaldehyde with 2,4-dichlorobenzenamine. The complex was characterized by FT-IR and UV–Vis. spectroscopies and single-crystal X-Ray diffraction technique. The molecular geometric structure analysis, vibrational frequencies, electronic absorption spectroscopy and frontier molecular orbital energies of the Cu(II) complex were calculated by using density functional theory calculations with the B3LYP/6−311++G(d,p)//LanL2DZ level in the ground state. The vibrational analysis was performed to investigate metal-ligand and intra-ligand vibrations. The frontier molecular orbital (HOMOs and LUMOs) analyses were studied to determine charge transfers and electronic transitions in the complex. The electronic configuration, natural charge and coordination environment of the Cu(II) center metal ion were supported with natural bond analysis. The obtained calculation values were compared with experimental values.
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The title compound, C23H28F3NO, is an ortho-hydroxy Schiff base compound, which adopts the enol–imine tautomeric form in the solid state. The molecular structure is not planar and the dihedral angle between the planes of the aromatic... more
The title compound, C23H28F3NO, is an ortho-hydroxy Schiff base compound, which adopts the enol–imine tautomeric form in the solid state. The molecular structure is not planar and the dihedral angle between the planes of the aromatic rings is 85.52 (10)°. The trifluoromethyl group shows rotational disorder over two sites, with occupancies of 0.798 (6) and 0.202 (6). An intramolecular O—H...N hydrogen bonding generates an S(6) ring motif. The crystal structure is consolidated by C—H...π interactions. The molecular structure was optimized via density functional theory (DFT) methods with the B3LYP functional and LanL2DZ basis set. The theoretical structure is in good agreement with the experimental data. The frontier orbitals and molecular electrostatic potential map were also examined by DFT computations.
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In the title Schiff base compound, C23H23NO, the two ring systems are twisted by 51.40 (11)° relative to each other. In the crystal, the molecules are connected by weak C—H...π interactions, generating a three-dimensional supramolecular... more
In the title Schiff base compound, C23H23NO, the two ring systems are twisted by 51.40 (11)° relative to each other. In the crystal, the molecules are connected by weak C—H...π interactions, generating a three-dimensional supramolecular structure. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H...H (67.2%), C...H/H...C (26.7%) and C...C (2.5%) interactions.
The title Schiff base compound, C22H28ClNO, shows mirror symmetry with all its non-H atoms, except the tert-butyl groups, located on the mirror plane. There is an intramolecular O—H...N hydrogen bond present forming an S(6) ring motif. In... more
The title Schiff base compound, C22H28ClNO, shows mirror symmetry with all its non-H atoms, except the tert-butyl groups, located on the mirror plane. There is an intramolecular O—H...N hydrogen bond present forming an S(6) ring motif. In the crystal, the molecules are connected by C—H...π interactions, generating a three-dimensional supramolecular structure. Hirshfeld surface analysis and two dimensional fingerprint plots were used to analyse the intermolecular interactions present in the crystal, indicating that the most important contributions for the crystal packing are from H...H (68.9%) and C...H/H...C (11.7%) interactions.
Abstract In this study, six new substituted aminoglyoximes, N-(4-methoxyphenyl) arninoglyoxime (L1H2), N-(5-chloro-2-metoxyphenyl) aminoglyoxime (L2H2), N-(3-chloro-4-metoxyphenyl)-aminoglyoxime (L3H2). N, N???-bis (4-nietoxyphenyl)... more
Abstract In this study, six new substituted aminoglyoximes, N-(4-methoxyphenyl) arninoglyoxime (L1H2), N-(5-chloro-2-metoxyphenyl) aminoglyoxime (L2H2), N-(3-chloro-4-metoxyphenyl)-aminoglyoxime (L3H2). N, N???-bis (4-nietoxyphenyl) diaminoglyoxime ( ...
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A method was developed for the preconcentration of copper, nickel and cadmium in water samples, prior to their determination by FAAS, using the Zn-piperazinedithiocarbamate complex (ZnPDC) loaded on activated carbon. In this method, Cu,... more
A method was developed for the preconcentration of copper, nickel and cadmium in water samples, prior to their determination by FAAS, using the Zn-piperazinedithiocarbamate complex (ZnPDC) loaded on activated carbon. In this method, Cu, Ni and Cd in liquid phase quantitatively replaced zinc on a ZnPDC-activated carbon solid phase. Afterwards, the metals on the solid phase were easily eluted by
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Abstract Eight new substituted phenylamino and diaminoglyoximes; N-(3-methylphenyl) aminoglyoxime (MPAGH2), N-(2, 6-dimethylphenyl) amino-glyoxime (DMPAGH2), N-(2-chloro-4-methylphenyl) aminoglyoxime (CMPAGH2), N-(2, 4-dichlorophenyl) ...
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Research Interests: Engineering, Analytical Chemistry, Folic acid, Environmental Analytical Chemistry, Adsorption, and 15 moreBiological Sciences, Environmental Sciences, Copper, Lead, CHEMICAL SCIENCES, Metal ion, Atomic Absorption, Acrylic Resins, Chemical Properties, Certified Reference Material, Flow Rate, Aqueous Solution, Ion Exchange Resin, ENVIRONMENTAL SCIENCE AND MANAGEMENT, and Flame Atomic Absorption Spectrometry
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... in the Spectrophotometric Determination of Nickel Mustafa MAC˙IT, Hümeyra BATI, Bekir BATI Ondokuzmayıs University, Department of Chemistry, 55139, Samsun-TURKEY Received 18.06.1998 ... Cr(III)d 12.50 3.00 3.01 0.33 Al(III)e 12.50... more
... in the Spectrophotometric Determination of Nickel Mustafa MAC˙IT, Hümeyra BATI, Bekir BATI Ondokuzmayıs University, Department of Chemistry, 55139, Samsun-TURKEY Received 18.06.1998 ... Cr(III)d 12.50 3.00 3.01 0.33 Al(III)e 12.50 3.00 2.97 -1.00 ...
A method was developed for the preconcentration of copper, nickel and cadmium in water samples, prior to their determination by FAAS, using the Zn-piperazinedithiocarbamate complex (ZnPDC) loaded on activated carbon. In this method, Cu,... more
A method was developed for the preconcentration of copper, nickel and cadmium in water samples, prior to their determination by FAAS, using the Zn-piperazinedithiocarbamate complex (ZnPDC) loaded on activated carbon. In this method, Cu, Ni and Cd in liquid phase quantitatively replaced zinc on a ZnPDC-activated carbon solid phase. Afterwards, the metals on the solid phase were easily eluted by
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Four new substituted piperazineglyoximes. 4-methyl-1-piperazineglyoxime (MPGH2) 4-benzyl-1-piperazineglyoxime (BPGH2), 1.2-bis(4-methylpiperazine)glyoxime (BMPGH2) and 1,2-bis(4-benzylpiperazine)glyoxime (BBPGH2) have been synthesized by... more
Four new substituted piperazineglyoximes. 4-methyl-1-piperazineglyoxime (MPGH2) 4-benzyl-1-piperazineglyoxime (BPGH2), 1.2-bis(4-methylpiperazine)glyoxime (BMPGH2) and 1,2-bis(4-benzylpiperazine)glyoxime (BBPGH2) have been synthesized by the reactions of anti-chloroglyoxime or dichloroglyoxime with substituted piperazines in ethanol. All these glyoximes are in the anti-form according to H NMR. C NMR and IR spectral data. The complexes of Cu(II). Co(II) and Ni(II) with these four glyoxime ligands have been prepared
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Abstract Eight new substituted phenylamino and diaminoglyoximes; N-(3-methylphenyl) aminoglyoxime (MPAGH2), N-(2, 6-dimethylphenyl) amino-glyoxime (DMPAGH2), N-(2-chloro-4-methylphenyl) aminoglyoxime (CMPAGH2), N-(2, 4-dichlorophenyl) ...
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Abstract In this study, six new substituted aminoglyoximes, N-(4-methoxyphenyl) arninoglyoxime (L1H2), N-(5-chloro-2-metoxyphenyl) aminoglyoxime (L2H2), N-(3-chloro-4-metoxyphenyl)-aminoglyoxime (L3H2). N, N???-bis (4-nietoxyphenyl)... more
Abstract In this study, six new substituted aminoglyoximes, N-(4-methoxyphenyl) arninoglyoxime (L1H2), N-(5-chloro-2-metoxyphenyl) aminoglyoxime (L2H2), N-(3-chloro-4-metoxyphenyl)-aminoglyoxime (L3H2). N, N???-bis (4-nietoxyphenyl) diaminoglyoxime ( ...
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Abstract In this study, N-(3, 4-dimethylphenyl) aminoglyoxime (DMPGH2), N-(3, 4-dichlorophenyl) aminoglyoxime (DCPGH2), N, N'-bis (3, 4-dimethylphenyl) diaminoglyoxime (BDMPGH2) and N, N'-bis (3, 4-dichorophenyl) diaminoglyoxime... more
Abstract In this study, N-(3, 4-dimethylphenyl) aminoglyoxime (DMPGH2), N-(3, 4-dichlorophenyl) aminoglyoxime (DCPGH2), N, N'-bis (3, 4-dimethylphenyl) diaminoglyoxime (BDMPGH2) and N, N'-bis (3, 4-dichorophenyl) diaminoglyoxime (BDCPGH2) have been ...
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A method was developed for the preconcentration of copper, nickel and cadmium in water samples, prior to their determination by FAAS, using the Zn-piperazinedithiocarbamate complex (ZnPDC) loaded on activated carbon. In this method, Cu,... more
A method was developed for the preconcentration of copper, nickel and cadmium in water samples, prior to their determination by FAAS, using the Zn-piperazinedithiocarbamate complex (ZnPDC) loaded on activated carbon. In this method, Cu, Ni and Cd in liquid phase quantitatively replaced zinc on a ZnPDC-activated carbon solid phase. Afterwards, the metals on the solid phase were easily eluted by
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A novel chelating resin (poly-Cd(II)-DAAB-VP) was prepared by metal ion imprinted polymer (MIIP) technique. The resin was obtained by one pot reaction of Cd(II)-diazoaminobenzene-vinylpyridine with cross-linker... more
A novel chelating resin (poly-Cd(II)-DAAB-VP) was prepared by metal ion imprinted polymer (MIIP) technique. The resin was obtained by one pot reaction of Cd(II)-diazoaminobenzene-vinylpyridine with cross-linker ethyleneglycoldimethacrylate (EGDMA). Comparing with non-imprinted resin, the poly-Cd(II)-DAAB-VP has higher adsorption capacity and selectivity for Cd(II). The distribution ratio (D) values for the Cd(II)-imprinted resin show increase for Cd(II) with respect to both D
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The title compound, C(14)H(12)INO, adopts the phenol-imine tautomeric form. The dihedral angle between the aromatic rings is 20.6 (3)°. The mol-ecular conformation is stabilized by an intra-molecular O-H⋯N hydrogen bond while in the... more
The title compound, C(14)H(12)INO, adopts the phenol-imine tautomeric form. The dihedral angle between the aromatic rings is 20.6 (3)°. The mol-ecular conformation is stabilized by an intra-molecular O-H⋯N hydrogen bond while in the crystal, weak inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into a zigzag chain parallel to the b axis.
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The title compound, C(16)H(17)NO(3), a Schiff base, is stabilized in the solid state in the phenol-imine tautomeric form, with the H atom located on the hydr-oxy O atom rather than on the N atom. This H atom is involved in a strong... more
The title compound, C(16)H(17)NO(3), a Schiff base, is stabilized in the solid state in the phenol-imine tautomeric form, with the H atom located on the hydr-oxy O atom rather than on the N atom. This H atom is involved in a strong intra-molecular O-H⋯N hydrogen bond. The mol-ecule is almost planar, the angle between the benzene rings being 4.43 (13)°. C-H⋯π inter-actions are also present.
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ABSTRACT A novel Schiff base compound (Z)-1-[(2-Ethylphenylamino)methylene]naphthalene-2(1H)-one was synthesized from the reaction of 2-hydroxy-1-naphthaldehyde with 2-ethylaniline. The structural properties of the compound have been... more
ABSTRACT A novel Schiff base compound (Z)-1-[(2-Ethylphenylamino)methylene]naphthalene-2(1H)-one was synthesized from the reaction of 2-hydroxy-1-naphthaldehyde with 2-ethylaniline. The structural properties of the compound have been characterized by using FT-IR, 1H and 13C NMR, UV-vis and X-ray single-crystal methods. According to X-ray diffraction result, the title compound exists in the keto-amine tautomeric form. The molecular geometry, vibrational frequencies, electronic absorption spectra and gauge including atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the title compound in the ground state have been calculated by using density functional theory (DFT/B3LYP) method with 6-311G++(d,p) basis sets, and compared with the experimental data. The obtained results indicate that optimized geometry can well reflect the crystal structural parameters. The theoretical values are in good agreement with the experimental ones. The energetic behavior of the compound in solvent media has been examined using B3LYP method with the 6-311G++(d,p) basis set by applying the polarizable continuum model (PCM). The total energy of the compound decreases with increasing polarity of the solvent. The molecular electrostatic potential (MEP), HOMO-LUMO energy gap and non-linear optical (NLO) properties of the compound were investigated using theoretical calculations.