Synthesis, Crystal Structure and Calculated β Value of a Tetrahedral Zinc (II) Complex——Zn(2-NH_2py)_2Br_2

A new zinc(II) complex, Zn(2-NH2py)2Br2 (py=pyridine), has been synthesized, and its molecular structure has been confirmed by IR, elemental analysis and -ray crystal structure analysis. Its space group is P21/n with Mr=413.43 (C10H12Br2N4Zn), a=7.435(2), b=12.865(3), c=14.186(4)? b=94.08(2)? V=1353.5(5) 3, Z=4, Dc=2.029 g/cm3, F(000)=328, ?2.378mm－1, R=0.0283, wR=0.0501. The total observed reflections with I≥2?I) were 5314, of which the independent reflections were 3106. The complex structure contains a distorted tetrahedron formed by four atoms coordinated to zinc atom, namely two bromide atoms and two nitrogen atoms. The two ZnBr bond lengths within one molecule, 2.3763(6) and 2.4002(5)? respectively, are not equal; and so are the two ZnN bond lengths, which are 2.031(2) and 2.044(2)?respectively. The calculation results using PM3 method through MOPAC software package in Chem 3D show that its first molecular hyperpolarizability b value is 5.210－30esu, which is comparable with that of p-nitroaniline. No bulk SHG effect has been detected due to the centrosymmetric space group.

Synthesis and Crystal Structure of a Zinc(II) Complex with 2-(4′-Chlorine-benzoyl)-benzoic Acid and 1,10-Phenanthroline

A new metal-organic complex Zn2（cbba）4（phen）2 （Hcbba = 2-（4＇chlorine-ben- zoyl）benzoic acid, phen = 1,10-phenanthroline） 1 has been hydrothermally synthesized and structurally characterized by elemental analysis, IR, fluorescence spectrum and single-crystal X-ray diffraction. The compound crystallizes in orthorhombic, space group Pbcn with a = 12.0821（II）, b = 18.3140（17）, c = 30.961（3） A, V= 6850.7（11） A^3, C80H48C14N4O12Zn2, Mr= 1529.76, Dc = 1.483 g/cm^3,μ（MoKa） = 0.925 mm^-1, F（000） = 3120, Z = 4, the final R = 0.0559 and wR = 0.1146 for 3963 observed reflections （I〉 2σ（I））. In the crystal structure, the zinc atom is five-coordinated with three carboxylate oxygen atoms from three different cbba ligands and two nitrogen atoms from the phen ligand, showing a distorted square-pyramidal geometry. Furthermore, it exhibits a 3D supramolecular network through π-π interactions and shows yellow photoluminescent property at room temperature.

Synthesis and Crystal Structure of Zinc(II) Complex with Isonicotinate Containing a Three-dimensional Hydrogen-bond Network

A zinc complex, [Zn(iso)_2(H_2O)_4](iso=C_6H_4NO_2^-), was synthesized and characterized by elemental analysis, thermal analysis and IR spectrum studies. The crystal structure of the complex was determined by X-ray diffraction. The crystal crystallizes in the triclinic system, molecular formula ZnC12H16N2O8, Mr=381.64, space group P with a = 6.338(1), b =6.919(1), c=9.277(1), α=96.28(1), β=104.91(1), γ=112.85(1)°, V=352.12(9)?3, Z=1, Dc=1.80g?cm-3 and F(000)=196, μ =1.791mm-1. The crystal structure was solved by direct methods for final R=0.0204 and Rw=0.0542 for 1258 observed reflections with [Fo>4σ(Fo)]. The crystal structure reveals that zinc ion is trans-octahedral with two pyridyl nitrogens and two aque oxygens at the equational positions and two aqua oxygens at the axial positions. The complex forms a three-dimensional network through intermolecular hydrogen bonds.

Hydrothermal Synthesis, Crystal Structure and Photoluminescent Property of a Zinc(II) Complex with 2,2′-Diphenic Acid and 2,2′-Bipyridine Ligands

A new dinuclear complex [Zn（dpa）（bipy）（H2O）]2 （dpa = 2,2＇-diphenic acid, bipy = 2,2＇-bipyridine） 1 has been hydrothermally synthesized and structurally characterized by elemental analysis, IR, fluorescence spectrum and single-crystal X-ray diffraction. The complex crystallizes in monoclinic, space group P21/c with a = 10.960（2）, b = 9.4841（18）, c = 20.599（4）, β = 104.452（3）o, V = 2073.4（7）3, C48H36N4O10Zn2, Mr = 959.55, Dc = 1.537 g/cm3, μ（MoKα） = 1.225 mm-1, F（000） = 984, Z = 2, the final R = 0.0364 and wR = 0.0843 for 2788 observed reflections （I 〉 2σ（I））. In the crystal structure, the zinc atom is five-coordinated with two carboxylate oxygen atoms from different dpas, one coordinated water molecule and two nitrogen atoms from bipy ligands, showing a slightly distorted triangular bipyramidal geometry. Furthermore, it exhibits a zero-dimensional network structure with a sixteen-membered ring and shows yellow photoluminescent property at room temperature.

Synthesis and Crystal Structure of a Zinc(II) Complex Salt with the Schiff Base of Picolinaldehyde N-oxide and Semicarbazone

The title zinc（Ⅱ） complex salt [Zn（H2O）6]（ClO4）2-（PNOS）4, where PNOS is derived from picolinaldehyde N-oxide with semicarbazone, has been prepared and structurally characterized by X-ray single-crystal analysis. It crystallizes in triclinic, space group PI with a = 7.529（3）, b = 10.206（4）, c = 14.678（6）A, a = 86.293（6）, β= 87.686（7）, γ= 81.382（6）°, C28H44Cl2N16O22Zn, Mr = 1093.06, V = 1112.3（8） ,A^3 Z = 1, Dc = 1.632 g/cm^3, S = 1.089, μ（MoKa） = 0.773 mm^-1, F（000） = 564, the final R = 0.0438 and wR = 0.1076 for 3888 independent reflections with Rint = 0.0224. The crystal structure possesses a [Zn（H2O）6]^2＋ cation, two ClO4^- anions and four PNOSs. In the crystal structure, Zn^2＋ cation is located at the symcenter and coordinated by six water molecules. In [Zn（H2O）6]^2＋, an elongate octahedral complex cation, the average Zn-O bond length is 2.087（2） A. There exist a lot of H bonds in the structure, linking the cation [Zn（H2O）6]^2＋, anion ClO4^- and PNOS to form a 3D network.

Syntheses, Characterizations, Crystal Structures and Antibacterial Activities of Two Zinc(II) Complexes with a Schiff Base Derived from o-Vanillin and p-Toluidine

Two new zinc（Ⅱ） complexes, [Zn2L2Ch].2[ZnL（CH3OH）Cl2] 1 and [ZnL2（NO3）2] 2, were synthesized by reacting ZnX2.nH2O （X = Cl^-, NO3^-） and a Schiff base ligand 2-[（4-methylphenylimino）methyl]-6-methoxyphenol （C15HIsNO2, L） which was obtained by the condensation of o-vanillin （2-hydroxy-3-methoxybenzaldehyde） with p-toluidine. Both 1 and 2 were characterized by single-crystal X-ray diffraction technique, elemental analysis, molar conductance, FT-IR, UV-Vis, IH-NMR spectra and thermogravimetrie analysis. The Schiff base ligand and its zinc（Ⅱ） complexes have been tested in vitro to evaluate their antibacterial activity against bacteria, viz., Escherichia Coli, Staphylococcus aureus and Bacillus Subtilis. The results show that these complexes have higher activity than the corresponding free Schiff base ligand against the same bacteria.

Synthesis, Crystal Structure and Kinetic Mechanism of Thermal Decomposition of a Zinc(II) Complex with N-Salicylidene-p-toluidine

The title complex, Zn（C24H13NO）2Cl21, has been synthesized by the reaction of zinc chloride with Schiff base ligand N-salicylidene-p-toluidine and its structure was determined by single-crystal X-ray diffraction. The crystal is of monoclinic, space group Cc with a = 14.896（3）, b = 12.506（2）, c = 15.352（3） A,β = 114.711 （4）°, V = 2598.0（8） A^3, C28H26ZnCl2N2O2, Mr = 558.80, Z = 4, Dc = 1 .429 g/cm^3,μ = 1.179 mm^-1, Flack parameter = 0.027（19）, F（000） = 1152, R = 0.0709 and wR = 0.1041 for 3117 observed reflections （Ⅰ 〉 2σ（Ⅰ））. In complex 1, the center Zn ion is four-coordinated by two O atoms from two Schiff base ligands and two Cl atoms in a distorted tetrahedral geometry. Additionally, the thermal decomposition of complex 1 as well as its kinetic mechanisms and equations is studied under the non-isothermal integral and differential methods in air by TG-DTG curves.

Synthesis and Crystal Structure of Dinuclear Zinc(II) Complex with 3-Me-N-oxopyridine-2-thiol

The complex Zn(Mept) 2 (Mept=Bis(3-methyl-oxopyridine-2-thionato)) was obtained by the reaction of MeHpt with ZnSO 4 in ethanol. A single crystal X-ray study shows that the complex bis(3-Me-oxopyridine-2-thionato)zinc(II) (Zn 2C 24 H 24 N 4O 4S 4) is a dimer. The oxygen and sulfur atoms from Mept ligand coordinates to a zinc atom forming (3-Me-oxopyridine-2-thionato)zinc(II) monomer, and every two monomeric units are linked centrosymmetrically by two oxygen bridges. The compound Zn(Mept) 2 belongs to the monoclinic system with space group P2 1/c, a=7.7627(9), b = 10.3335(7), c=17.4528(13) , β=99.134(9)°, V=1382.2(2) 3, Z=2, M r=691.46, D c=1.661 g/cm 3, μ=2.076 mm -1 , F(000)=704, R=0\^0463, R w=0.0747 for 3378 reflections with I>2σ(I). The coordination geometry about each Zn(II) ion is a distorted trigonal bipyramid. The Zn atom is coordinated by two sulfur atoms (Zn(1)-S(1) 2.307(1); Zn(1)-S(2) 2.295(2)) and one oxygen atom (Zn-O(2A) 2.126(3)) in the equatorial plane, while the two oxygen atoms of Mept ligands (Zn(1)-O(1) 2\^050(3), Zn(1)-O(2) 2\^172(3)) occupy the axial positions with O(1)-Zn(1)-O(2) 177\^2(1)°.

Synthesis,Structure,and Luminescent Property of a 3-D Zinc Complex {[Zn_8^(II)(4-APha)_8(CH_3COO)_8](CH_3CH_2OH)_2}_n

The title complex [ZN8II（4-APha）8（CH3COO）8（CH3CH2OH）2]n （1, 4-APha = 4-ami- nophenylhydroxamic acid） has been prepared under solvothermal conditions. It has been characterized by X-ray single-crystal diffraction, IR and elemental analysis. The crystal belongs to the monoclinic system, space group C2/c with a = 39.074（4）, b = 9.9645（8）, c=38.846（3） A, β = 136.438°, V= 10423.1（14） A3, C84H118N16O39Zn8, Mr = 2498.90, Z = 4, Dc = 1.592 g/cm3,μ= 1.900 mm-1, F（000） = 5144, the final R = 0.1036 and wR = 0.2953. This complex possesses a 3-D structure which is constructed from 1-D chain motifs linked by the 4-APha＂ ligands. The luminescent property of the title complex has been investigated.

Synthesis and Crystal Structure of a Tetranuclear Carboxylate-bridged Lanthanum(III)-Zinc(II) Complex [La_2Zn_2(m-CNC_6H_4COO)_(10)(Py)_2(C_2H_5OH)_2]

The title complex was prepared from self-assembly reaction of La（NO3）3(6H2O, Zn（NO3）2(6H2O, m-cyanobenzoic acid （m-CNC6H4COOH） and pyridine （Py） in refluxing ethanol and its structure was determined by single-crystal X-ray diffraction. Crystallographic data: C94H62N12La2O22Zn2, Mr = 2120.12, triclinic space group P, a = 13.2219（5）, b = 13.2713（5）, c = 14.1987（6） ?, (???69.156（1）, ( = 84.034（1）, ( = 89.400（1） (, V = 2314.9（2） ?3, Z = 1, Dc = 1.521 g/cm3, F（000） = 1060, ( (MoK（） = 14.94 cm－1, the final R = 0.043 and wR = 0.117 for 6381 unique reflections with I > 2(（I）. Crystal structure determination shows that the neighboring lanthanum（III） and zinc（II） ions are bridged by three bidentate m-cyanobenzonate ligands in the syn-syn fashion to form a pair of dinuclear [LaZn（m-CNC6H4COO）3（Py）（C2H5OH）] subunits, being linked together by two bidentate and two tridentate m-cyanobenzonate groups in the syn-syn and syn-anti modes, respectively, to construct a tetranuclear La-Zn complex [La2Zn2（m-CNC6H4COO）10（Py）2（C2H5OH）2].

Synthesis, Characterization and DFT Studies of Two Zinc(II) Complexes Based on 2-Isopropylimidazole

Two novel coordination compounds, [Zn(L)2(OOCH)2] (1) and [Zn(L)3(OCHO)](OCHO)]·H2O (2) (where L = 2-isopropylimidazole, C6H10N2) have been prepared by reaction of 2-isopropylimidazole with zinc(II) formate at room temperature using toluene as solvent. These compounds were characterized by elemental and thermal analyses, IR, 1HNMR and 13CNMR spectroscopies, single crystal X-ray diffraction and DFT studies. The Zn centers in 1 and 2 adopt pseudo-tetrahedral coordination geometries. Compound 1 crystallizes in the monoclinic system P2/c space group whereas compound 2 crystallizes in the P-1 space group of the triclinic crystal system. Several types of hydrogen intra-/intermolecular interactions are observed in these materials and extend into a two-dimensional leaf like network in 1 and a two-dimensional lattice of rectilinear pillars in 2. Compounds 1 and 2 were also optimized and their frontier molecular orbitals, global reactivity descriptors, molecular electrostatic potential, natural bond orbitals were investigated using density functional theory (DFT). In fact the induced structural differences from complex 1 to complex 2 led to the reduction of the frontier molecular orbital energy gap by 1.338 eV and a decrease of the chemical hardness by 0.669 eV.

Synthesis and Crystal Structure of a New Complex [Bis(dien)zinc(II)] Zinc(II) Tetrachloride (dien = Diethylenetriamine)

The title complex [bis（dien）zinc（Ⅱ）] zinc（Ⅱ） tetrachloride was synthesized and characterized by X-ray single-crystal diffraction, elemental analysis, electric conductivity, IR and electronic spectra. The compound crystallizes in the tetragonal system, space group I^-4 with a = 10.250（3）, b = 10.250（3）, c = 9.054（2） V = 951.2（5）A^3, Mr = 486.95, Z = 2, F（000） = 504, Dc = 1.700 g/cm＆3,μ = 3.083 mm^-1, λ. = 0.71073A, the final R = 0.0226 and wR = 0.0642. The symmetric crystal smacture consists of a zinc complex cation [Zn（dien）2]^2＋ and a zinc tetrachloride aniOn [ZnC14]^2-, forming a three, dimensional framework through intrmnolecular and intermolecular hydrogen bonds.

Synthesis and Determination of Stability Constants of a New Bis-1,2,4-triazole Ligand for Complexation with Zinc(II), Copper(II) and Nickel(II) in Acetonitrile

In this work, the synthesis and complexation properties of a new compound, 1,3-bis[5-(2-hydroxyphenyl)-4-phenyl- 1,2,4-triazole-3-yl-thio]propane (BTP), towards certain transition metal ions, (M(II) where M = Zn, Cu, Ni) in acetonitrile is reported. A hard-modeling strategy was applied to UV-Visible spectroscopy data obtained from monitoring the reaction between BTP and the selected metal ions to determine the concentration profiles of each species and the corresponding stability constant(s) of the complex(es). The stability constants of complexes are always defined in terms of their free metal, free ligand and complexed forms. These constants are influenced by parameters such as the type of metal, ligand, counterion or solvent. In this study, the formation constants of the complexes were determined for the synthesized ligand with several metallic cations in acetonitrile solvent by UV-Vis spectrophotometry.

Synthesis and Crystal Structure of an Azide Bridged Binuclear Zinc(II) Complex Including the Reduced Derivative of Nitronyl Nitroxide, [Zn(Him2Py)(N_3)_2]_2

The title compound [Zn(Him2Py)(N3)2]2 (Zn2C26H38N18O2, Mr = 765.48) has been prepared and structurally characterized by X-ray diffraction methods. It crystallizes in monoclinic, space group P21/n with a = 10.989(3), b = 11.519(3), c = 13.812(4) ? b = 101.700(5), V = 1711.9(9) ?, Z = 2, Dc = 1.485 g/cm3, m(MoKa) = 1.456 mm～1, F(000) = 792, the final R = 0.0401 and wR = 0.0861 for 2054 observed reflections with I>2s(I). The imino nitroxide 2-(3- methyl-2-pyridyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazolyl-1-oxyl (im2Py) was reduced to obtain 2-(3-methyl -2-pyridyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazole-1-ydroxy (Him2Py) coordinating to the zinc (II) ion, around which the coordination geometry is a square-based pyramid with a terminal nitrogen atom located at the apical position. The four basal sites are occupied by two m1,1 nitrogen atoms from two different bridging azide ions and two nitrogen atoms from Him2Py. The units of [Zn(Him2Py)(N3)2]2 were connected as two dimension planes by intermolecular hydrogen bonds.

Hydrothermal Synthesis and Crystal Structure of a Zinc Complex:[Zn_(2.5)(phen)(BDC)_2(OH)] (phen = 1,10-Phenanthroline, BDC = Benzene-1,4-dicarboxylic Acid)

A metal-organic coordination polymer [ZnE.s（phen）（BDC）2（OH）]2 （phen = 1,10- phenanthroline, BDC = benzene-1,4-dicarboxylic acid） 1 has been hydrothermally synthesized and structurally characterized by single-crystal X-ray diffraction, elemental analyses and IR spectroscopy. The complex crystallizes in the triclinic system, space group PI with a = 11.199（2）, b = 11.593（2）, c = 11.865（3）/A, α= 99.330（1）, β = 111.506（1）, γ = 104.804（1）^o, V= 1328.4（5）A^3, Dc= 1.722 g/cm^3, Z = 1, Mr = 1377.82, F（000） = 692,μ（MoKa） = 2.306 mm^-1, S = 1.093, R= 0.0281 and wR = 0.0756 for 4179 observed reflections （I 〉 2σ（/））. The coordination polyhedron around Zn（II） can be described as a tetrahedron, trigonal bipyramid and octahedron. It is worth noting that the crystal structure of 1 is composed of tetranuclear zinc clusters linked by {ZnO6} units.

Preparation of Platinum(II) Complexes with 1-β-D-Ribofuranosyl-1,2,4-triazole-3-carboxamide and its Deoxy-analogue

The platinum (II) complexes of the [Pt (N4,N7-Ribavirin) (DMSO) Cl], [Pt (N4,N7-De-oxyribavirin) (DMSO) Cl] were obtained by the reactions of cis-[Pt (DMSO)2 Cl2] and K[Pt (DMSO) Cl3] with 1-??-D-ribofuranosyl-1,2,4-triazole-3-carboxamide (Ribavirin) and its deoxy-analogue (deoxyribavirin). The preparation of 1-(2'-deoxy-?-D-ribofuranosyl) -1,2,4-triazole-3-carboxamide was also performed through a four-step procedure, protection of 3', 5'-dihydroxyl group of Ribavirin with 1,3-dichloro-1,1,3,3-tetraisopropyldisiloxane (TPDS-Cl), phenoxythio-carbonylation of the 2'-hydroxyl group of 3', 5'-O-TPDS-Ribavirin with phenoxythiocarbonyl-chloride (PTC-Cl), reduction of 2′-O-phenoxythiocarbonyl ester of 3', 5'-O-TPDS-Ribavirin with tri-n-butyltin hydride and AIBN, deprotection of 3', 5'-O-TPDS-Ribavirin with tetrabutylammon-ium fluoride in THF.

Synthesis, Structure, and Luminescent and Dielectric Properties of a Novel 1D Chain Zinc(Ⅱ) Complex {[Zn(DCImPyO)·(H_2O)_2·]·H_3O}_n

Under hydrothermal conditions, 4-（4,5-dicarboxy-lH-imidazol-2-yl）pyridine 1-oxide （H3DCImPyO） reacted with ZnC12 to give the 1D chain complex {[Zn（DCImPyO）·（H2O）2·]·H3O}n （1）. Single-crystal X-ray determination shows that complex 1 crystallizes in the monoclinic system, space group P21/c with a = 9.488（2）, b = 13.247（3）, c = 12.959（4） A, β = 126.716（19）°, Z = 4, V= 1305.6（6）/k3, C10H11N3O8Zn, Dc = 1.865 g/cm3, Mr = 366.61, 2（MoKa） = 0.71073 A, μ= 1.930 mm1, F（000） = 744, R = 0.0472 and wR = 0.1487. Fluorescent analysis showed an intense emission band at 422 nm when the exciting radiation was set at 378 nm. Dielectric constant of complex 1 was measured at different frequencies with temperature variation.

Synthesis, Structure and Physical Properties of a Barium(II) Complex with 5-Sulfoisophthalic Acid Sodium

An alkaline earth metal-organic framework [Ba（Hsip）（H2O）4]n （1, NaH2sip = 5-sulfoisophthalic acid sodium） has been constructed, and characterized by single-crystal X-ray diffraction. In complex 1, each Ba（II） atom coordinates to one ligand Hsip3- and four water molecules with a distorted nine-coordinated monocapped tetragonal antiprism geometry. Each Hsip2- anion acts as a μ3-bridging ligand, in which two carboxylate groups adopt the same bidentate chelating coordinating model and the sulfonate group takes a monodentate coordinating model, resulting in a wave-like two-dimensional network with a （6, 3） topological structure. The two-dimensional networks are further linked by O–H···O to form a three-dimensional structure. Luminescent property and thermal stability of complex 1 are investigated. 1 belongs to the orthorhombic system, space group Pna21 with a = 7.3333（2）, b = 16.7044（3）, c = 10.4817（2）, Z = 4, V = 1283.99（5）3, Mr = 453.58, Dc = 2.346 g/cm3, F（000） = 880, μ = 3.314 mm–1, the final R = 0.0261 and wR = 0.0592 for 2425 observed reflections with I 2σ（I）.

Dioxygen Affinity and Catalytic Performance of Bis-(furaldehyde) Schiff Bases Co(II) Complexes in Cyclohexene Oxidation

Oxygenation constants and thermodynamic parameters DeltaH degrees and DeltaS degrees of cobalt (II) complexes with bis-(furaldehyde) Schiff bases (1, 2, 3, 4)were obtained by mearsuring saturated dioxygen uptake of these complexes in pyridine at different temperature. These complexes could activate molecular oxygen and were used as catalysts in cyclohexene oxidation. The influence of ligand structure on the dioxygen affinity and catalytic activity of the complexes were discussed.

Synthesis, Structure and Fluorescence of a Copper(II) Complex [Cu_2(bipy)_2(Hpht)_2Cl](Hpht)(bipy=2,2'-Bipyridine,H_2pht=o-Phthalic Acid)

The title complex [Cu2(bipy)2(Hpht)2Cl](Hpht) (bipy = 2,2?-bipyridine, H2pht = o-phthalic acid) has been synthesized in the NaOH aqueous solution of CuCl2, Gd(NO3)3, bipy and H2pht, and its crystal structure was determined by single-crystal X-ray diffraction method. It crys- tallizes in triclinic, space group P1, C44H31ClCu2N4O12, Mr = 970.26, a = 8.175(2), b = 16.254(4), c = 16.946(4) ?, α = 62.966(6), β = 84.833(8), γ = 84.348(8)°, V = 1993.4(8) ?3, Z = 2, Dc = 1.616 g/cm3, F(000) = 988 and μ = 1.207 mm-1. The final R = 0.0429 and wR = 0.0843 for 5682 observed reflections with I > 2σ(I). Each copper(II) atom displays a distorted square-pyramidal geometry with two nitrogen atoms of one chelate 2,2?-bipy molecule, two oxygen atoms from two different bridging carboxylate groups of Hpht- and one bridging chloride atom occupying the apical position. The two copper(II) atoms are connected by a μ2-Cl atom and two bridging Hpht- ligands in a syn-syn coordination mode to form an isolated dinuclear unit. The molecular structure is extended to a one-dimensional wavy chain through hydrogen bonds. The title complex exhibits blue fluorescent emission at 443 nm (λex = 372 nm) in the solid state at room temperature.