Khadijeh Kalateh

Bio: Khadijeh Kalateh is an academic researcher from Islamic Azad University. The author has contributed to research in topics: 2,2'-Bipyridine & Density functional theory. The author has an hindex of 10, co-authored 26 publications receiving 187 citations.

(6,6'-Dimethyl-2,2'-bipyridine-κN,N')diiodidozinc(II).

Abstract: The complete mol­ecule of the title compound, [ZnI2(C12H12N2)], is generated by crystallograpic twofold symmetry, with the ZnII atom lying on the rotation axis. The ZnII atom is coordinated by the N,N-bidentate 6,6′-dimethyl-2,2′-bipyridine ligand and two iodide ions, resulting in a distorted ZnN2I2 tetra­hedral geometry for the metal. In the crystal, there are weak π–π contacts between the pyridine rings [centroid–centroid distance = 3.978 (3) A].

Synthesis and Characterization of ZnO Nanoparticles via Thermal Decomposition of Two Zinc(II) Supramolecular Compounds

Abstract: A new nano-sized Zn(II) complex, [Zn(5,5′-dtbu-2,2′-bipy)Cl2] n (1) was synthesized and its structure determined by X-ray crystallography. The new nano-sized complex was prepared at oleic acid as a surfactant at 280 °C and characterized by scanning electron microscopy, elemental analyses and IR spectroscopy. The ZnO nano-particles were synthesized from thermolysis of nano-compound 1 at 600 °C and similar compound, [Zn(5,5′-dimethyl-2,2′-bipy)Cl2] n (2), at two different methods. SEM images show the average size of ZnO nano-particles are 78 and 50 nm for the compounds 1 and 2, respectively.

Trichlorido(4,4'-dimethyl-2,2'-bipyridine-κN,N')(dimethyl sulfoxide-κO)indium(III).

Abstract: In the mol­ecule of the title compound, [InCl3(C12H12N2)(C2H6OS)], the InIII atom is six-coordinated in a distorted octa­hedral configuration by two N atoms from the chelating 4,4′-dimethyl-2,2′-bipyridine ligand, one O atom from dimethyl sulfoxide and three Cl atoms. In the crystal structure, inter­molecular C—H⋯Cl hydrogen bonds link the mol­ecules into centrosymmetric dimers.

Tetra­kis(6-methyl-2,2′-bipyridine)-1κ2N,N′;2κ2N,N′;3κ2N,N′;4κ2N,N′-tetra-μ-nitrato-1:2κ2O:O′;2:3κ3O:O′,O′′;2:3κ3O,O′:O′′;3:4κ2O:O′-tetra­nitrato-1κ4O,O′;4κ2O,O′-tetra­lead(II)

Abstract: In the tetranuclear centrosymmetric title compound, [Pb4(NO3)8(C11H10N2)4], irregular PbN2O5 and PbN2O4 coordination polyhedra occur. The hepta­coordinated lead(II) ion is bonded to two bidentate and one monodentate nitrate ion and one bidentate 6-methyl-2,2′-bipyridine (mbpy) ligand. The six-coordinate lead(II) ion is bonded to one bidentate and two monodentate nitrate anions and one mbpy ligand. In the crystal, bridging nitrate anions lead to infinite chains propagating in [111]. A number of C—H⋯O hydrogen bonds may stabilize the structure.

catena-Poly[[(5,5′-dimethyl-2,2′-bipyridine-κ2N,N′)cadmium(II)]-di-μ-iodido]

Abstract: In the title coordination polymer, [CdI2(C12H12N2)]n, the Cd2+ ion lies on a twofold rotation axis: it is six-coordinated in a distorted cis-CdN2I4 octa­hedral geometry by two N atoms from a chelating 5,5′-dimethyl-2,2′-bipyridine ligands and four bridging iodide anions. The bridging function of the iodide ions leads to a chain structure propagating in [001].

Computational and Theoretical Chemistry

Abstract: Modern research in the chemical sciences seeks not only to make useful molecules and materials but to understand, design, and control their properties. Theory is at the very center of this effort, providing the framework for an atomic and molecular level description of chemical structure and reactivity that forms the basis for interpreting experimental data and provides guidance toward new experimental directions. Great strides have been made in the development of accurate theories of atomic and molecular behavior for increasingly complex processes, in bulk states of matter as well as at interfaces. Molecular-level theory is being used to describe combustion, atmospheric chemistry, and enzymatic action. Corresponding contributions will be crucial for developing fossil fuel alternatives, for fully understanding global warming and ozone depletion, and for uncovering the molecular basis of life processes. The broad array of functional chemical structures that exist in natural materials and that are desirable in synthetic systems is widely appreciated. Progress is being made by theoretical chemists toward characterizing quantitatively the forces driving nanoscale assembly of chemical building blocks and the mechanisms by which spontaneous assembly can occur. The calculation of static molecular structure and properties is an essential beginning, but the time evolution of molecular behavior must be understood as well. The quantitative theoretical characterization of the dynamics of chemical processes and the mechanisms behind these dynamics lies at the heart of our understanding of such fundamental chemistry as that of catalysis, where much progress is being made. The detailed description from theory of the complex chemical processes driving the sequence of events in the molecular machines of biology and the design of those targeted by modern nanoscience is a reasonable goal. The expectation that an in-depth understanding of such complex systems is on the horizon is supported by recent history. At the outset of the 21st century, theoretical and computational chemistry has arrived at a position of central importance not only for theorists but also in the laboratories of most experimentalists and in many disciplines. These disciplines include not only chemistry but also biochemistry, chemical engineering, molecular biology , biomedical engineering, geophysics, and materials science. The prevalence of molecular calculations via quantum chemistry and the models of molecular mechanics as guidance and support for experimental research is a result of the maturation of concepts, methods, and algorithms developed over many decades within theoretical chemistry. Theoretical chemists have adapted their tools for use in industry …

Adsorption behavior of the Al- and Ga-doped B12N12 nanocages on COn (n=1, 2) and HnX (n=2, 3 and X=O, N): A comparative study

Abstract: In this work, density functional theory (DFT) calculations at the M06-2X/6-31+G* level are performed to the adsorption of COn (n=1, 2) and HnX (n=2, 3 and X=O, N)molecules onto pristine as well as Al- and Ga-doped B12N12 nanocages. We study the effect of Al- and Ga-doped on the sensing properties of B12N12 nanocages. We investigated several doping and adsorption possibilities. This study illustrates the electrical behavior which has been gainded from the B12N12, Al- and Ga-doped B12N12 nanocages upon the COn (n=1, 2) and HnX (n=2, 3 and X=O, N) molecules adsorption. The structural stability was based on the minimum energy and non-complex vibrational frequencies. The results represents that large forces of attraction in B12N12-NH3, AlB11N12-NH3 and GaB11N12-NH3 complexes with values of -1.54, -2.32 and -2.34 eV are compared to mentioned other configurations. Calculations unfold that the Al-doping B12N12 can significantly imprive both the adsorption energy and electronic properties of nanocage to NH3. For all configurations, the geometry optimizations, adsorption energy, energy gaps, NBO charge transfer, dipole moments, are computed. The computed DOS elucidates that a strong orbital hybridization occur between CO2, CO, H2O, NH3, pristine, Al- and Ga-doped B12N12 nanocages in adsorption process. Finally, the Al-doped B12N12 is awaited to be a potential novel sensor for indicating the presence COn (n=1, 2) and HnX (n=2, 3 and X=O, N) molecules.

Preparation and Characterization of NiO Nanoparticles Via Solid-State Thermal Decomposition of Nickel(II) Schiff Base Complexes [Ni(salophen)] and [Ni(Me-salophen)]

Abstract: This study focuses on the preparation and characterization of nickel oxide nanoparticles from nickel(II) Schiff base complexes as new precursors. At first nickel(II) complexes [Ni(salophen)] and [Ni(Me-salophen)] were synthesized and characterized by elemental analyses and FT-IR spectroscopy. Then NiO nanoparticles were prepared by solid-state thermal decomposition at 550 oC for 3.5 h. The FT-IR spectrum confirmed the composition of products. The crystalline structures and morphology of products were studied by X-ray powder diffraction (XRD), scanning electron microscopy (SEM) and transmission electron microscopy (TEM). XRD results revealed that the obtained products were nickel oxide. SEM and TEM images demonstrated that the NiO nanoparticles have uniform shape with size between 35 and 70 nm.