Pu Su Zhao

Huaiyin Normal University, Peping, Beijing, China

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Publications (20)21.99 Total impact

  • [Show abstract] [Hide abstract]
    ABSTRACT: The first lanthanide mixed sulfate-sulfite inorganic coordination polymer, poly[diaqua-μ(4)-sulfato-di-μ(4)-sulfito-didysprosium(III)], [Dy(2)(SO(3))(2)(SO(4))(H(2)O)(2)](n), has been obtained, in which both sulfate and sulfite groups originate from the disproportionation of S(2)O(3)(2-) under hydrothermal and weakly acidic conditions. The crystal structure of the title compound exhibits a three-dimensional framework. The Dy(III) ion is surrounded by eight O atoms from one water molecule and two sulfate and five sulfite groups. These DyO(8) polyhedra have two shared edges and form an infinite zigzag Dy-O chain. In the bc plane, neighbouring chains are integrated through SO(3) trigonal pyramids, forming a two-dimensional sheet. Along the a-axial direction, the sulfate group, with the central S atom lying on a twofold axis, links adjacent two-dimensional sheets via two S-O-Dy connections, thus generating the three-dimensional framework.
    Acta Crystallographica Section C Crystal Structure Communications 05/2011; 67(Pt 5):i27-9. · 0.78 Impact Factor
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    ABSTRACT: A new Schiff base ligand of 1-(2, 6-dichlorobenzylidene)-4-phenylthiosemicarbazide(C14H11Cl2N3S) has been synthesized, which crystallizes in monoclinic, space group C2/c with a = 18.551(7) Å, b = 6.963(3) Å, c = 23.185(9) Å and β = 93.122(6)º. The reaction of this ligand with NiAc2·4H2O gives two different Ni(II) complexes, one is general traditional mononuclear and another is unexpected trinuclear, where another quadridentate ligand of 1-(amino-N-phenylmethanethio)-4-phenyl-thiosemicarbazide(C14H14N4S2) is found. The mononuclear complex (C32H26Cl4N8NiS2) crystallizes in triclinic, space group P−1 with a = 11.071(2) Å, b = 11.157(2) Å, c = 15.302(3) Å, α = 76.214(2)º, β = 87.902(2)º and γ = 79.586(3)º. The trinuclear complex (C60H50Cl4N16Ni3S6) crystallizes in orthorhombic, space group Pbcn with a = 19.673(3) Å, b = 16.094(3) Å and c = 20.465(4) Å. In above three compounds, there are some hydrogen bonds which help to construct the three dimensional net works and stabilize the molecular structures. Graphical Abstract Two Ni(II) complexes with mononuclear and trinuclear conformations, respectively, have been obtained by one reaction of NiAc2·4H2O with a new Schiff Base ligand of 1-(2, 6-dichlorobenzylidene)-4-phenylthiosemicarbazide.
    Journal of Chemical Crystallography 01/2011; 41(3). · 0.51 Impact Factor
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    ABSTRACT: A dinuclear copper(II) complex of [(dipyph)] [aceace = acetylacetone, dipyph = 1,4-di(4-pyridylethene-2-yl-)benzene] has been synthesized and characterized by elemental analysis, IR and X-ray single crystal diffraction. It crystallizes in the monoclinic system, space group P21/c, with lattice parameters a = 7.9584(16) , b = 18.594(4) , c = 15.063(4) and = 807.85 (), Z = 2. Each of the ion adopts a square pyramid geometry and coordinates with four oxygen atoms from two aceace ligands and one nitrogen atom from dipyph bidentate ligand. Magnetic measurement shows that the Weiss constant and Curie constant for the title compound are -0.22 K and 0.1154 emu K/mol, respectively. Thermal stability data indicate that the title complex undergoes two steps decomposition and the residue is . In the potential range of -1.5 ~ 0.8 V, the title complex represents an irreversible electrochemical process.
    Bulletin- Korean Chemical Society 01/2011; 32(1). · 0.98 Impact Factor
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    Jie Song, Pu Su Zhao, Wei Guang Zhang
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    ABSTRACT: A dicycle pyrazoline derivative, 1-phenyl-5-(p-fluorophenyl)-3,4-(α-p-fluoro-tolylenecyclohexano) pyrazoline, was synthesized and characterized by elemental analysis, IR, UV-vis, fluorescence spectra and X-ray single crystal diffrac-tion. Density function theory (DFT) calculations were performed by using B3LYP method with 6-311G** basis set. The optimized geometry can well simulate the molecular structure. Vibrational frequencies were predicted, assigned and compared with the experimental values, which suggest that B3LYP/6-311G** method can well predict the IR spectra. Both the experimental electronic absorption spectra and the predicted ones by B3LYP/6-311G** method reveal three electron-transition bands, with the theoretical ones having some red shifts compared with the experimental data. Natural bond orbital analyses indicate that the absorption bands are mainly derived from the contribution of n → π* and π → π* transitions. Fluorescence spectra determination shows that the title compound can emit blue-light at about 478 nm. On the basis of vibrational analysis, the thermodynamic properties of title compound at different temperature have been cal-culated, revealing the correlations between C 0 p, m, S 0 m, H 0 m and temperature.
    Bulletin- Korean Chemical Society 01/2010; 3131. · 0.98 Impact Factor
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    ABSTRACT: A Schiff base ligand containing thiocarbamide group of 4-phenyl-1-(4-methoxyl-1-phenylethylidene)thiosemicarbazide (HL) and its three mononuclear metal complexes of ZnL2 (1), NiL2 (2), and CuL2 (3) have been synthesized. Elemental analysis, IR, and X-ray single crystal diffraction characterizations for the ligand and the three complexes have been carried out. In the three complexes, the central metallic ions of Zn2+, Ni2+, and Cu2+ coordinate with two deprotonated ligands of L−, respectively. In 1, Zn2+ ion adopts a distorted tetrahedral geometry, while in 2 and 3, both the Ni2+ and Cu2+ ions possess distorted square planar configurations. For the four compounds, UV–Vis spectra have been measured and DFT calculations at B3LYP/LANL2DZ level of theory prove that the electronic spectra of HL and 1 are corresponding with electronic transitions of n→π* and π→π* in the ligand itself and the electronic spectra of 2 and 3 are attributed to intraligand electronic transitions as well as d–d electronic transitions. Electrochemical investigations reveal that the different metal–ligand interactions have changed the peak shapes and peak locations, which are corresponding with the DFT-B3LYP/LANL2DZ calculational results. Fluorescence spectra measurements indicate that the ligand emits purple fluorescence and the complex 1 emits stronger blue fluorescence, while the complexes 2 and 3 quench fluorescence. The thermal analyses result show that the three complexes undergo two similar decomposition processes because of their similar geometric configurations. KeywordsSchiff base-Electronic spectra-Electrochemistry-Fluorescence-Thermal stability
    Structural Chemistry 01/2010; 21(5):977-987. · 1.77 Impact Factor
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    ABSTRACT: Two 2-pyrazoline derivatives of 1-phenyl-3-(4-chlorophenyl)-5-(2-chlorophenyl)-2-pyrazoline (1) and 1-phenyl-3-(4-methylphenyl)-5-(2-chlorophenyl)-2-pyrazoline (2) have been synthesized and characterized by elemental analysis, IR, UV–Vis, and fluorescence spectra. The crystal structure of 2 has been determined by X-ray single crystal diffraction. For the two compounds, density functional theory (DFT) calculations of the structures and natural population atomic charge analysis have been performed at B3LYP/6-311G** level of theory. By using TD-DFT method, electron spectra of 1 and 2 have been predicted, which are in good agreement with the experimental ones. Comparative studies on 1 and 2 indicate that the change of substituted groups in 3-phenyl ring of pyrazoline ring will change the peak intensity and peak locations both in electron spectra and fluorescence spectra.
    Structural Chemistry 01/2009; 20(3):443-451. · 1.77 Impact Factor
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    ABSTRACT: Abstract1N‐Phenyl‐3‐(2,4‐dichlorophenyl)‐5‐(4‐chlorophenyl)‐2‐pyrazoline has been synthesized and characterized by elemental analysis, IR, UV‐Vis and X‐ray single crystal diffraction. Density functional calculations have been carried out for the title compound by using the B3LYP method with a 6‐311G** basis set. The calculated results show that the predicted geometry can reproduce well the structural parameters. The electronic absorption spectra calculated in the gas phase are better than those calculated in EtOH solvent to model the experimental electronic spectra. Natural Bond Orbital (NBO) analyses suggest that the above electronic transitions are mainly assigned to π → π* transitions. On the basis of vibrational analyses, the thermodynamic properties of the compound at different temperatures have been calculated, revealing the correlations between C 0p, m , S 0m, H 0m and temperature.
    Journal- Chinese Chemical Society Taipei 01/2008; 55(1). · 0.88 Impact Factor
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    ABSTRACT: The title compound of nicotinato lead(II) complex [Pb] has been optimized at B3LYP/LANL2DZ and HF/LANL2DZ levels of theory. The calculated results show that the lead(II) ion adopts 2- coordinate geometry, which is the same as its crystal structure and different from the 4-coordinate geometry of isonicotinato lead(II) complex. Atomic charge distributions indicate that during forming the title compound, each nicotinic acid ion transfers their negative charges to central lead(II) ion. The electronic spectra calculated by B3LYP/LANL2DZ level show that there exist two absorption bands, which have some red shifts compared with those of isonicotinato lead(II) complex and the electronic transitions are mainly derived from intraligand - transition and ligand-to-metal charge transfer (LMCT) transition. CIS-HF method is not suitable for the system studied here. The thermodynamic properties of the title compound at different temperatures have been calculated and corresponding relations between the properties and temperature have also been obtained. The second order optical nonlinearity was calculated, and the molecular hyperpolarizability was esu.
    Bulletin- Korean Chemical Society 01/2008; 29(3). · 0.98 Impact Factor
  • Bulletin- Korean Chemical Society 01/2008; 29(7). · 0.98 Impact Factor
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    ABSTRACT: 1-Phenyl-3-p-fluorophenyl-5-p-chlorophenyl-2-pyrazoline has been synthesized and characterized by elemental analysis, IR, UV-Vis and X-ray single crystal diffraction. Density functional calculations show that B3LYP/6-311G** method can reproduce the structural parameters. The electronic absorption spectra have been predicted based on the optimized structure by using 6-311G** and 6-311++G** basis sets and compared with the experimental values. The results indicate that TD-DFT method can only predict the electronic absorption spectra of the system studied here approximately. On the basis of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between ,C0p,m,S0m,H0m and temperature.
    Bulletin- Korean Chemical Society 01/2007; 28(9). · 0.98 Impact Factor
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    ABSTRACT: The title compound of [Ni(H2O)6(NaSO4)2] has been synthesized under hydrothermal conditions and characterized by single crystal X-ray diffraction. The compound crystallizes in space group P21/c of the monoclinic system in a cell at 293.2 K of a=6.1820(12) Å, b=12.316(3) Å, c=9.0890(18) Å, β=106.03(3)°, and V=665.1(2) Å3. In the title compound, each SO4 tetrahedron coordinates with three Na(I) ions and each Na(I) connects to three SO4 tetrahedrons. Such a coordinate model makes up a two-dimensional network having two different kinds of rings and, in the bigger rings, the [Ni(H2O)6]2+ ions are located. In the solid state, some hydrogen bonds connect the title compound to form three-dimensional networks, stabilizing the crystal structure. Thermogravimetric analysis shows that there are three steps of weight loss from the beginning of 110 °C and the residue may be the mixtures of NiO2 and Na2O.
    Structural Chemistry 01/2006; 17(5):519-523. · 1.77 Impact Factor
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    ABSTRACT: The title compound of phenyl-thiocarbamic acid-O-pyridin-4-ylmethyl ester has been synthesized and characterized by elemental analysis, IR, electronic spectroscopy and X-ray single crystal diffraction. Density functional theory (DFT) method calculations of the structure, atomic charge distributions and the thermodynamic properties at different temperatures have been performed. Calculated results show that DFT method at B3LYP/6-311G** level can well reproduce the structure of the title compound. The predicted vibrational frequencies are compared with the experimental ones and they support each other on the whole. The atoms of sulfur, oxygen and the atom of nitrogen from pyridine ring all have bigger negative charges, which make the title compound become a multidentate organic ligand. The correlation equations of the thermodynamic properties of $$C_{p,m}^\circ$$ and $$S_{m}^\circ$$ with temperature are also obtained.
    Structural Chemistry 01/2006; 17(5):539-545. · 1.77 Impact Factor
  • Fang Fang Jian, Pu Su Zhao, Yu Xia Hou
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    ABSTRACT: The title compound, (p-methoxyphenyl)thiosemicarbazide, has been characterized by elemental analysis, IR, electronic spectroscopy, and single-crystal X-ray diffraction. Ab initio calculations of the structure, atomic charges, natural bond orbital, topological analysis, and thermodynamic functions of the title compound were performed at HF/6-311G** and B3LYP/6-311G** levels of theory. The calculated results show that the sulfur atom and nitrogen atoms have bigger negative charges, which result in that they are the potential sites to react with the metallic ions. Electronic absorption spectra were calculated by the time-dependent density functional theory (TD-DFT) and configuration interaction single-excitation (CIS) methods and they are corresponding to the experimental values. The calculation of the second-order optical nonlinearity was carried out, and the molecular hyperpolarizability was 2.59210−30 esu, indicating it is a potential candidate as second-order nonlinear optical material.
    Structural Chemistry 01/2005; 16(4):361-367. · 1.77 Impact Factor
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    ABSTRACT: Ab initio calculations of the structure, atomic charges, natural bond orbital, and thermodynamic functions have been performed at HF/6-311G∗∗ and B3LYP/6-311G∗∗ levels of theory for the title compound of 4-phenyl-1-(propan-2-ylidene)thiosemicarbazide. The calculated results show that the sulfur atom and all of the nitrogen atoms have bigger negative charges and they are the potential sites to react with the metallic ions, which make the title compound become a multidentate ligand. The coordination ability of the sulfur atom and the nitrogen atom of C=N double bond will increase with the increase of the polarity of the solvent. Electronic absorption spectra have been calculated by time-dependent density functional theory (TD-DFT) method. The calculation of the second-order optical nonlinearity also has been carried out, and the molecular hyperpolarizability is 3.068×10−30 esu.
    Structural Chemistry 01/2005; 16(6):635-639. · 1.77 Impact Factor
  • ChemInform 01/2005; 36(21).
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    ABSTRACT: Isonicotinato cadmium(II) complex [Cd(C6H4NO2)2(H2O)4] has been synthesized by hydrothermal method and characterized by elemental analysis, electronic-spectra and thermogravimetric analysis. Density functional theory (DFT) method calculations of the structure, atomic charges distribution, electronic spectra, natural population analysis and the thermodynamic properties at different temperatures have been performed. The calculated results show the electronic transitions are mainly derived from the contribution of bands π → π* and the decomposition of the title compound should first occur at the bond of Cd—O, then at the bond of Cd—N, which agrees very well with the experimental data.
    Structural Chemistry 01/2005; 16(5). · 1.77 Impact Factor
  • Fang Fang Jian, Pu Su Zhao, Huai Bo Ma
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    ABSTRACT: The title compound, (isopropylxanthato)(phenyl)mercury(I), was synthesized and characterized by elemental analysis, IR and thermogravimetric analysis. Density functional theory (DFT) method calculations were performed at B3LYP/CEP-121G and B3LYP/CEP-31G levels of theory, respectively. Vibrational frequencies were predicted, assigned, compared with the experimental values, and they are supported each other. The calculated results show that the strength of bond Hg—C is stronger than that of Hg—S, which is good agreement with the experimental data. The calculations of the second order optical nonlinearity and electronic absorption spectra are also performed.
    Structural Chemistry 01/2005; 16(5):469-474. · 1.77 Impact Factor
  • ChemInform 01/2004; 35(17).
  • Pu Su Zhao, Lu De Lu, Fang Fang Jian
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    ABSTRACT: The crystal structure of (phen=1,10-phenanthroline) has been determined by X-ray crystallography. It crystallizes in the triclinic system, space group P1, with lattice parameters a=9.662(2), b=11.445(1), c=13.037(2) =64.02(1), =86.364(9), , and Z=2. The coordinated cations contain a six-coordinated cobalt atom chelated by two phen ligands and one chloride anion and one water ligand in cis arrangement. In addition to the chloride coordinated to the cobalt, there are one chloride ion and four water molecules which complete the crystal structure. In the solid state, the title compound forms three dimensional network structure through hydrogen bonds, within which exists the strongest hydrogen bond (O(3)-O(4)=2.33). The intermolecular hydrogen bonds connect the moieties and chloride ion.
    Journal of the Korean Chemical Society 01/2003; 47(4).
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    ABSTRACT: Crystal structure of the title compound, [Ni(Im)6] (NO3)2·4H2O (Im = imidazole), was determined by X-ray crystallographic analysis. The crystal structure consists of discrete Ni(Im)26+ cation, NO−3 anion and four uncoordinated water molecules. It crystallizes in the hexagonal system, space group P63, with lattice parameters a = b = 0.9003(2) nm, c = 2.1034(4) nm, and Z = 2. The Ni(II) ion is centro- symmetric octahedron geometry with the NiN6 core. Six imidazole molecules are coordinated to each nickel (II) atom through its tertiary nitrogen atom. The short and long bond distances of Ni-N are 0.2059(6) and 0.2204(7) nm, respectively. In the solid state, [Ni(Im)6]2+, H2O moieties and nitrate anions form the three dimensional hydrogen bonds network which stabitizes the crystal structure.
    Chinese Journal of Chemistry 10/2002; 20(10). · 0.92 Impact Factor