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    Crystal Structure and Hirshfeld Surface Analysis of a Heterometallic Hofmann-Type-Like Compound
    (2024) Kartal, Zeki; Şahin, Zarife Sibel
    In this study; a new heterometallic compound defined by the open formula [Cd(H2O)2Ni(CN)4]4[Cd(H2O)4Ni(CN)4]5 was synthesized in crystal form. Consisting of components such as water molecules, [Ni(CN)4]2− anions, and cadmium transition metal atoms, this new crystal structure has no analogues which might have been previously obtained, even with other transition metal atoms. It is a new compound and a unique example of a crystal. The structural properties of this heterometallic compound have been characterized by single crystal X-ray diffraction spectroscopy (SC-XRD), FT-IR spectroscopy, thermal analysis and elemental analysis methods. According to the data obtained from the SC-XRD technique, this heterometallic compound has a monoclinic crystal system and a C2/c space group. The asymmetric unit of this compound consists of five Cd(II) ions, five Ni(II) ions, eighteen cyanide ligands, and fourteen coordinated water ligand molecules. In addition, theoretical calculations have been made with the Gaussian 03 program in order to obtain more information about this heterometallic Hofmann-type-like compound. The chemical properties of this new compound have been calculated using its HOMO and LUMO values and the natural bond orbital (NBO) analyses. In addition, Hirshfeld surface analysis of the asymmetric unit of this compound has been performed with the CrystalExplorer program. As a result of the Hirshfeld surface analysis, extensive information has been obtained about the weak intramolecular and intermolecular forces that form this new crystalline compound.
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    Synthesis And Characterization of Two New Hofmann-Type-Like Compounds From Some Alkali Metal Atoms And Glycine Anhydride
    (2024) Kartal, Zeki; Şahin, Zarife Sibel
    In this study, two new compounds with their closed formula, C8H10K2N6NiO4, and C8H10Na2N6NiO4, were synthesized, the first in crystal form and the second in powder form. Various properties of these compounds were characterized by SC-XRD and FT-IR methods. Theoretical information about the compounds was obtained with the help of the Gaussian 03 program. The molecular formula that best reflects the structural properties of this first 3D compound, which is in crystalline form and has polymeric properties, can be given as {K2(GA)(H2O)2[Ni(CN)4]}n. With a similar thought, it can be suggested that the molecular formula that best reflects the structural properties of the second 3D compound in powder form and with polymeric properties will be {Na2(GA)(H2O)2[Ni(CN)4]}n. The asymmetric unit of the {K2(GA)(H2O)2[Ni(μ4-CN)4]}n compound is composed of a half Ni(II) ion, one K(I) cation, two cyanide ligands, a half GA ligand molecule, and one bounded water ligand molecule. The structure of the compound, which consists of 3D polymeric chains, is formed by various bonds between the GA molecule, K(I) cations, water ligand molecules, and Ni(CN)4 ions.
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    Synthesis of Hofmann-type Zn(H2O)2 Ni(CN)4•nG (G = water and 1,4-dioxane) clathrates and the determination of their structural properties by various spectroscopic methods
    (Tubitak Scientific & Technological Research Council Turkey, 2019) Kartal, Zeki; Sahin, Onur; Yavuz, Abdulkerim
    Two new 2-dimensional cyanide-bridged coordination polymers [Zn(H2O)(2)Ni(CN)(4) 6(H2O) and Zn(H2O)(2) Ni(CN)(4) 3(C4H8O2)], which were similar to Hofmann-type clathrates, were synthesized based on [Ni(CN)(4)](2-) and Zn2+ as building blocks. These substances were synthesized as compounds in crystalline form. Thes tructures of the crystalline compounds were characterized via their spectral analyses. General information about the structures of the newly obtained Hofmann-type clathrates was obtained from their vibration spectra by considering significant changes in the vibration peaks of the cyanide group, water ligand molecule, and guest molecules (water and 1,4-dioxane). The thermal behavior of the Hofmann-type clathrates was investigated in the range of 25-500 degrees C. In addition, experimental data on the magnetic properties of the Hofmann-type clathrates were obtained using the Gouy method under normal conditions. Information on the properties of the structures of the Hofmann clathrates was obtained by applying the single crystal diffraction technique. The asymmetric unit of the first Hofmann-type clathrate contained 1 Zn(II) ion, 1 Ni(II) ion, 1 cyanide ligand, 1 water ligand molecule, and 2 guest water molecules. The asymmetric unit of the second Hofmann-type clathrate contained 1 Zn(II) ion, 1 Ni(II) ion, 2 cyanide ligands, 1 water ligand molecule, and 2 half guest 1,4-dioxane molecules.
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    Synthesis of two Hofmann type and Hofmann-type-like compounds in crystal form from 4-aminopyridine and their characterizations by various methods
    (Elsevier, 2022) Kartal, Zeki; Sahin, Onur
    This study encompasses the synthesis of two heterometallic tetracyanonickelate(II) complexes based on 4-aminopyridine (4AP) in crystalline form along an investigation of their structural properties. These complexes were characterized by using vibration spectroscopy, elemental analysis, and single crystal X-ray diffraction (SC-XRD) techniques. According to the data obtained using the SC-XRD technique, the heterometallic [Cd(4AP)(2)Ni(mu(4)-CN)(4)](n) complex has the Triclinic crystal system and the P-1 space group. The other, heterometallic [Ni(4AP)(2)(H2O)(2)Ni(mu(2)-CN)(2)(CN)(2)](n) complex, has Monoclinic crystal system and C2/c space group. The asymmetric unit of heterometallic complex 1 consists of a Ni(II) ion, a Cd(II) ion, two cyanide ligands and a 4AP ligand. Also, the asymmetric unit of complex 2 consists of two Ni(II) ions, a 4AP ligand, two cyanide ligands, and two half coordinated water molecules. The molecular modeling of these complexes was analyzed with the Gaussian 03 program. The chemical properties of the metal complexes were calculated from the resulting HOMO and LUMO values and natural bond orbital (NBO) analysis. The Investigation of the elemental, spectral and SC-XRD data of these complexes reveals that the formulas [Cd(4AP)(2)Ni(mu(4)-CN)(4)](n) (1) and [Ni(4AP)(2)(H2O)(2)Ni(mu(2)-CN)(2)(CN)(2)](n) (2) fully explain their crystal structure. (C) 2021 Elsevier B.V. All rights reserved.
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    Synthesis, characterization, and Hirshfeld surface analysis of coordination compounds composed of two different aminopyridines, isothiocyanate ligand molecules, and two different transition metal atoms
    (Tubitak Scientific & Technological Research Council Turkey, 2024) Sahin, Zarife Sibel; Kartal, Zeki
    In this article, we describe the successful synthesis of three coordination compounds formed by the ligands 3-aminopyridine, 4-aminopyridine, and isothiocyanate ion with copper atoms and 4-aminopyridine and isothiocyanate ion with cadmium atoms, and their structural characterizations. The crystal structures of the compounds were determined by single crystal X-ray diffraction. According to that technique, the open formulae of these compounds are [Cu(3-aminopyridine)2(NCS)2] (1), [Cu(4-aminopyridine)3(NCS)2] (2), and [Cd(4-aminopyridine)2(NCS)Cl] (3). In addition, the suitability of the structures of the compounds was characterized by elemental analysis, thermal analysis, and Fourier transform infrared spectroscopy. The single crystal X-ray diffraction analyses of these coordination compounds showed that the first of these coordination compounds had a 1D crystal structure and the other two had a 3D crystal structure. N-H center dot center dot center dot S, N-H center dot center dot center dot N, N-H center dot center dot center dot Cl, N-H center dot center dot center dot pi, and C-H center dot center dot center dot pi bonds and their combinations were effective in the formation of the crystal structures of the said coordination compounds. The metal atoms [Cu(II), Cu(II), and Cd(II)] in these coordination compounds were surrounded by various ligand molecules in a square planar, square pyramidal, and octahedral arrangement, respectively. In order to investigate some chemical and structural properties of these coordination compounds, theoretical calculations were performed with the software package Gaussian 03. The highest occupied molecular orbital (HOMO), lowest occupied molecular orbital (LUMO), and natural bond orbital (NBO) values of the coordination compounds were used in these calculations. When the energy gap value between the HOMO and LUMO states of the compounds was examined, it was predicted that compound 3 may have lower kinetic stability, higher chemical activity, and lower semiconductor properties than all the other compounds. According to the Hirshfeld surface analysis of the compounds, C center dot center dot center dot H, S center dot center dot center dot H, H center dot center dot center dot H, and N center dot center dot center dot H interactions are generally seen in the crystal structures of all compounds. In addition, Cd center dot center dot center dot Cl, Cd center dot center dot center dot S, H center dot center dot center dot Cl, and Cl center dot center dot center dot Cl interactions also occur in compound 3 .
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    Synthesis, Characterization, Spectral Analysis and Molecular Simulation Studies of Compounds Formed by 2-mercaptopyridine and 1,4-dioxane Ligands with Some Metal (II) Chlorides
    (Gazi Univ, 2024) Kartal, Zeki; Sahin, Zarife Sibel
    In this investigation, two novel coordination compounds in crystalline form were synthesized utilizing chemical substances including 2-mercaptopyridine (2MP), 1,4-dioxane (pD), nickel(II) chloride (NiCl2), and cadmium(II) chloride (CdCl2), followed by an exploration of their structural properties through various experimental techniques. In addition, molecular modelling studies were carried out with B3LYP/LanL2DZ level using Gaussian 03 program. HOMO and LUMO orbitals, NBO studies were obtained by computation. The results from both experimental and optimized structural data were consistent. In particular, the vibration frequencies obtained experimentally of these compounds and the vibration frequencies theoretically calculated with B3LYP/LanL2DZ are substantially compatible with each other.
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    Synthesis, crystal structure, and characterization of two heterometallic transition metal citrate complexes [M = Co(II) and Cd(II)]
    (Tubitak Scientific & Technological Research Council Turkey, 2019) Kartal, Zeki; Sahin, Onur; Yavuz, Abdulkerim
    In this study, two heterometallic transition metal complexes with the formulas [CoK4(mu(10)-C6H5O7)(2)](n) and [CdK(mu(8)-C6H5O7)(mu-H2O)(H2O)](n) were synthesized as crystalline compounds. The structures of these crystalline metal complexes were characterized by their spectral analyses (FT-IR, FT-Raman, thermal analysis, magnetic properties, and single-crystal X-ray diffraction techniques). According to the spectral data of the new metal complexes obtained, both metal complexes are in the monoclinic crystal system and in the P2(1)/c and P2(1) space groups, respectively. The asymmetric unit of the metal complex [CoK4(mu(10)-C6H5O7)(2)](n) contains one Co(II) ion, two potassium cations, and one (C6H5O7) citrate ligand, whereas that of the asymmetric unit of the metal complex [CdK(mu(8)-C6H5O7)(mu-H2O)(H2O)](n) contains one Cd(II) ion, one potassium cation, one (C6H5O7) citrate ligand, and two coordinated water molecules.
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    Synthesis, spectroscopic, thermal, crystal structure properties and characterization of new Hofmann-type-like clathrates with 4-aminopyridine and water
    (Tubitak Scientific & Technological Research Council Turkey, 2021) Kartal, Zeki; Sahin, Onur
    In- this study, synthesis of two new heteronuclear tetracyanonickelate(II) clathrates based on 4-aminopyridine (4AP) and guest water (H2O) molecule and investigation of their structural properties were reported. These clathrates were characterized by using vibration spectroscopy, elemental, thermal analysis and single crystal X-ray diffraction (SC-XRD) techniques. Examining the elemental and spectral data of these clathrates, it was observed that the formulas [Zn(II)(4AP)(2)Ni(mu-CN)(2)(CN)(2)]center dot 6H(2)O and [Cu(II)(4AP)(4)Ni(mu-CN)(2)(CN)(2)]center dot H2O were defined their structures. General information about the structural properties of these clathrates in single crystal form has been obtained by considering the changes in the characteristic peaks of the cyanide group and the 4AP that formed them. The thermal behaviors of these clathrates were obtained by examining the temperature-dependent changes of their masses. The magnetic susceptibilities of these clathrates in single crystal form were measured with a Gouy balance. According to the data obtained using SC-XRD technique, the heterometallic [Zn(II)(4AP)(2)Ni(mu-CN)(2)(CN)(2)]center dot 6H(2)O compound has Cmcm and the heterometallic [Cu(II)(4AP)(4)Ni(mu-CN)(2)(CN)(2)]center dot H2O compound has crystal structures in the C2/c space group.
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    Synthesis, spectroscopic, thermal, crystal structure properties, and characterization of new Hofmann-Td-type complexes with 3-aminopyridine
    (Tubitak Scientific & Technological Research Council Turkey, 2021) Kartal, Zeki; Sahin, Onur
    In this study, synthesis of two new tetracyanocadmate(II) and tetracyanozincate(II) complexes based on 3-aminopyridine (3AP) and investigation of their structural properties were reported. These complexes were characterized by using vibration spectroscopy, elemental, thermal analysis and single crystal X-ray diffraction (SC-XRD) techniques. Investigation of the elemental, spectral and single crystal data of these complexes showed that the formulas [Cd(3AP)(2)Zn(mu(4)-CN)(4)](n) (1) and [Cd(3AP)(2)Cd(mu(4)-CN)(4)](n) (2) fully explained their crystal structure. General information about the structural and chemical properties of these complexes obtained in single crystal form was obtained by observing the changes in the characteristic peaks of the 3AP with the [Zn(mu(4)-CN)(4)](2) and [Cd(mu(4)-CN)(4)](2) structures that make up these complexes. The behaviors of these complexes against changes in temperature were obtained by examining the temperature-dependent changes of their mass. The asymmetric unit of the heterometallic complexes 1 and 2 consist of half Cd(II) ion, half M ion [M = Zn] in 1 and Cd2 in 2], two cyanide ligands and one 3AP.
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    Synthesis, X-ray crystallography characterization, and DFT theoretical studies of a new metal compound [CdCl2 (4-aminopyridine)2]n
    (Elsevier, 2021) Kartal, Zeki; Sahin, Onur
    In this study, the crystal of the new [CdCl2 (4-aminopyridine)(2)](n) metal compound based on 4-aminopyridine (4AP) and cadmium(II) chloride (CdCl2) was synthesized and some of its spectroscopic and structural properties were investigated. This compound has been experimentally characterized using FT-IR spectroscopy, elemental, thermal analysis, and single crystal X-ray diffraction (SC-XRD) techniques. In addition, molecular modeling of this compound was performed using Density Functional Theory (DFT) B3LYP, LanL2Dz base sets. Some chemical properties of the metal compound were calculated from the resulting HOMO and LUMO values and natural bond orbital (NBO) analysis. General information about the structural and chemical properties of metal compound has been obtained by considering the changes in the characteristic values of 4AP and CdCl2 molecules. According to the crystallographic data, the [CdCl2(4AP)(2)](n) compound has an orthorhombic crystal system and the Fdd2 space group. It has been observed that the crystal structure of the obtained compound consists of N-H center dot center dot center dot Cl and N-H center dot center dot center dot N hydrogen bonds between 4AP and CdCl2 molecules. The thermal behavior of this compound was obtained by examining the temperature dependent change of its mass in nitrogen gas environment. (C) 2021 Elsevier B.V. All rights reserved.
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    The synthesis of heteroleptic cyanometallate aminopyridine complexes and an investigation into their structural properties with various spectroscopic methods
    (Elsevier, 2021) Kartal, Zeki; Sahin, Onur
    In this study, three new transition metal(II) complexes consisting of zinc(II), mercury(II) atoms, cyanide group (CN), 3-aminopyridine (3AP) and 4-aminopyridine (4AP) ligand molecules were successfully synthesized in a single crystal form. The formulas of these newly synthesized heteroleptic cyanometalate aminopyridines complexes are given as [Zn(II)(3AP)(2)(CN)(2)], [Zn(II)(4AP)(2)(CN)(2)] and [Hg(II)(4AP)(2)(CN)(2)]. The crystal structures of these heteroleptic cyanometalate complexes were characterized by spectral analysis including single crystal X-ray diffraction techniques, FT-IR, and thermal analysis. The FT-IR and single crystal XRD spectra of these complexes were recorded in the 3750-250 cm(-1) wavenumber range and in the region of about 3-29 degrees, respectively. In addition, the thermal analysis curves of these complexes were recorded in the temperature range of 40-850 degrees C using TG, DTG, and DSC methods. The structural properties of these complexes are explained with reference to the changes in their characteristic peaks belonging to 3AP, 4AP ligand molecules and cyanide group in their FT-IR spectra. The most important feature of these new complexes is the presence of N-H N interactions between the H atom of the NH2 group of the 3AP and 4AP ligand molecules and the nitrogen atom of the CN group. These interactions play the most important role in the realization of the three-dimensional structure of the new heteroleptic cyanometalate complexes in crystal form. According to the spectral data of the newly obtained heteroleptic cyanometalate complexes, the complex with 3AP has the orthorhombic crystal system and the space group Pca2(1), whereas the other two heteroleptic cyanometalate complexes with 4AP have in the monoclinic crystal system and the C2/c space group. The asymmetric unit of [Zn(II)(3AP)(2)(CN)(2)] comprises one Zn(II) ion, two cyano groups, and two 3AP ligand molecules; the asymmetric unit of [Zn(II)(4AP)(2)(CN)(2)] comprises one Zn(II) ion, one cyano group and one 4AP ligand molecule. Similarly, the asymmetric unit of [Hg(II)(4AP)(2)(CN)(2)] comprises one Hg(II) ion, one cyano group and one 4AP ligand molecule. (C) 2020 Elsevier B.V. All rights reserved.
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    The synthesis of two new Hofmann-type M(3-aminopyridine)2Ni(CN)4 [M = Zn(II) and Cd(II)] complexes and the characterization of their crystal structure by various spectroscopic methods
    (Elsevier Science Bv, 2018) Kartal, Zeki; Sahin, Onur; Yavuz, Abdulkerim
    The aim of this work is to obtain new examples of Hofmann-type complexes in single crystal form. Two novel Hofmann-type Zn(3-aminopyridine)(2)Ni(CN)(4) (1) and Cd(3-aminopyridine)(2)Ni(CN)(4) (2) complexes in a single crystal form have been synthesized and characterized by elemental, thermal and vibrational (FT-IR and FT-Raman) analysis. The general information about the structural properties of these Hofmann-type complexes 1 and 2 was acquired from the FT-IR and FT-Raman spectra by considering changes at characteristic peaks of the cyano group and 3-aminopyridine ligand molecule. The thermal behaviors of these Hofmann-type complexes 1 and 2 have also been investigated in the range of (50 600) degrees C using the TG and DTG methods. Also, the magnetic susceptibility measurements of these Hofmann-type complexes 1 and 2 were made at the room temperature using the Gouy-balance. The properties of the structure of the Hofmann-type complexes 1 and 2 have been determined by the single crystal diffraction technique. The asymmetric units of the Hofmann-type complexes 1 and 2 contain one M(II) ion [M = Zn(II) in the crystal 1 and Cd(II) in the crystal 21, one Ni(II) ion, one 3-aminopyridine ligand, and one cyanide ligand. The most important feature of the Hofmann-type complexes 1 and 2 is the presence of obvious intermolecular C-H center dot center dot center dot Ni interactions between Ni(II) ion and H atom of the 3-aminopyridine ligand molecule. All spectral and thermal data also support the crystal structures of the Hofmann-type complexes 1 and 2. These newly obtained Hofmann-type complexes 1 and 2 can be used to imprison certain molecules suitable for the gaps in their structure or to separate certain sized molecules one from another as molecular sieves. (C) 2018 Elsevier B.V. All rights reserved.