Syntheses,crystal structures,and quantum chemistry calculation of two Ni(Ⅱ)coordination polymers

Two new coordination polymers,[Ni(Hpdc)(bib)(H_(2)O)]_(n)(1)and{[Ni(bib)_(3)](ClO_(4))_(2)}_(n)(2),were prepared by mixing Ni^(2+),3,5⁃pyrazoledicarboxylic acid(H3pdc)/p⁃nitrobenzoic acid and 1,4⁃bis(imidazol⁃1⁃ylmethyl)butane(bib)by a hydrothermal method,respectively.X⁃ray crystallography reveals a 2D network constructed by six⁃coordinated Ni(Ⅱ)centers,bib,and Hpdc2-ligands in complex 1,while a 2D network is built by Ni(Ⅱ)and bib ligands in 2.Furthermore,the quantum⁃chemical calculations have been performed on‘molecular fragments’extracted from the crystal structure of 1 using the PBE0/LANL2DZ method in Gaussian 16 and the VASP program.CCDC:2343794,1;2343798,2.

Alkylation of naphthalene with n-butene catalyzed by liquid coordination complexes and its lubricating properties

With the development of coal chemical industry,large amounts of naphthalene and n-butene are produced,and converting them into high value-added products through alkylation has gained particular importance and interest.In this work,liquid coordination complexes(LCCs)were used as acid catalysts for the first time in the naphthalene alkylation reaction under mild conditions to obtain multibutylnaphthalenes with high yield.Various reaction conditions were thoroughly investigated.The LCC consisting of urea and AlCl_(3) showed excellent catalytic performance under optimal reaction conditions,giving 100%conversion of naphthalene and 99.66%selectivity towards multi-butylnaphthalenes.Combining the catalyst properties and catalytic results,a plausible reaction mechanism was proposed.The lubricating properties of the synthesized products were investigated for their potential application as lubricating base oils.The synthesized multi-butylnaphthalenes showed comparable physicochemical properties and tribological performances as the commercial cycloalkyl base oil.

Crystal Structure and Luminescent Property of a Coordination Complex Constructed with Pyrazine and 1,4-Phenylenediacetic Acid

A new coordination complex [Cd(pda)(pyz)(H2O)2]n(1, H2 pda = 1,4-phenylenediacetic acid, pyz = pyrazine) have been synthesized and structurally characterized. Crystal data for the title complex are as follows: orthorhombic system, space group Ccmb with a = 11.5245(3) b = 19.5069(5) c = 11.4231(3) A, V = 2568.00(12) A3, Mr = 188.31, Z = 16, F(000) = 1480, Dc = 1.948 g/cm3, μ(Mo Kα) = 1.725 mm-1, R = 0.0195 and w R = 0.0462 for 1357 observed reflections with I 】 2σ(I). In the title complex, the central Cd(II) ion is located in a distorted octahedral coordination environment. Two Cd(II) ions are bridged by two pda2- ligands and one pyz ligand to form a bi-loop structure. Luminescent property of the complex has also been studied.

A novel decomposition and coordination algorithm for complex networks and its application to power grids

To analyze and control complex networks effectively, this paper puts forward a new kind of scheme, which takes control separately in each area and can achieve the network’s coordinated optimality. The proposed algorithm is made up of two parts: the first part decomposes the network into several independent areas based on community structure and decouples the information flow and control power among areas; the second part selects the center nodes from each area with the help of the control centrality index. As long as the status of center nodes is kept on a satisfactory level in each area, the whole system is under effective control. Finally, the algorithm is applied to power grids, and the simulations prove its effectiveness.

Thermochemical Study on Coordination Complex of Neodymium Trichloroacetic Acid with 8-Hydroxyquinoline

Two coordinate reactions, NdCl 3·6H 2O(s) +3CCl 3COOH(s)( or TCA) =Nd(TCA) 3·3H 2O(s) +3HCl(g) +3H 2O(l) and Nd(TCA) 3·3H 2O(s) +2C 9H 7NO(s)= Nd(TCA)(C 9H 6NO) 2 (s) +2CCl 3COOH(s) +3H 2O(l), were studied by the classical solution calorimetry at 298.15K. The molar dissolution enthalpies of the reactants and the products in certain solvent (the first reaction in 1 mol·L -1 HCl, the second in a mixed solution consisting of absolute ethyl alcohol, dimethyl sulfoxide and 4 mol·L -1 HCl ) were measured by using an isoperibol calorimeter at 298.15K . From the results and other auxiliary quantities, the standard molar formation enthalpies of [Nd(TCA) 3·3H 2O,s,298.15K] and [Nd(TCA) (C 9H 6NO) 2 ,s, 298.15K] are determined as Δ fH m °[Nd(TCA) 3·3H 2O,s,298.15K]= -3053.3 kJ·mol -1 and Δ fH m° [Nd(TCA) (C 9H 6NO) 2 ,s, 298.15K] = -1355.6 kJ·mol -1 .

The First Hybrid Wells-Dawson-type Polytungstate Monosupported by Cd-coordination Complex via Di-bridging O-atom

Polyoxometalates（POMs） with Cd-coordination complexes acting as supporting units are rarely reported. The linkage of the supporting units with inorganic building block（polyanion） is generally established on terminal O-atoms, but scarcely via bridging O-atoms. By introducing liquid small organic molecule（pyridine, C5NH5） as assistant ＂structure-directing agent＂, we obtained a novel organic-inorganic hybrid polytungstate,（Hpy）4[Cd（phen）2（P2W18O62）]·nH2O（1, n ≈ 3, py = pyridine, phen = 1,10-phenanthroline）, under hydrothermal conditions. The single-crystal X-ray diffraction analysis shows that 1 is the first compound containing an asymmetric heteropolyanion, [Cd（phen）2（P2W18O62）]4–, a Wells-Dawson-type polyanion monosupported by Cd-coordination complex via di-bridging O-atoms.

Investigations of the electron paramagnetic resonance parameters and the tetragonal local structure for (VCl_6)^(4-) coordination complex in MCl:V^(2+) (M=Na,K,Rb) systems

By simulating the electron paramagnetic resonance （EPR） and optical spectra on the basis of the 120 × 120 complete energy matrix, this paper determines the local lattice structure parameters R1 and R2 for MCl：V2＋ （M=Na, K, Rb） systems at 77K, 195 K and RT （room temperature 295 K or 302 K）, respectively. The theoretical results indicate that there exists a compressed distortion in MCl：V2＋ systems. Meanwhile, it finds that the structure parameters R1, R2 and ｜△R｜（ = R1 - R2） increase with the rising temperature. Subsequently, from the analysis it concludes that the relation of EPR parameter D vs. △R is approximately linear. Finally, the effects of orbital reduction factor k on the g factors for the three systems have been discussed.

Syntheses,Structures,and Properties of Two Cobalt(Ⅱ)Coordination Complexes Based on(Fluorene-9,9-diyl)dipropanoic Acid and 1,3-Bis(imidazol-1-yl)butane Ligands

Two new cobalt（II） coordination complexes, namely [Co（HL）2（biim）（H2O）2]n·n H2O（1） and [Co（Et L）2（biim）]n·3 n（H2O）·2 n（Et HL）（2）（H2L =（fluorene-9,9-diyl）dipropanoic acid, biim = 1,3-bis（imidazol-1-yl）butane）, have been synthesized using the same starting reactants but different solvent medium. The two complexes exhibit distinctly different structures. Compound 1 exhibits a one-dimensional linear chain structure. However, complex 2 reveals a one-dimensional zigzag chain structure. Thermogravimetric analyses（TGA） and luminescent properties of these two complexes have been discussed.

Hetero-bimetallic Complex of a 2D Coordination Network Constructed by Sodium Ion and p-Sulfonatothiacalix[4]arene

A 2D coordination polymer built by sodium ion and water-soluble p-sulfonatothiacalix[4]arene of trivalent yttrium complex [Na（H2O）2Y（H2O）6（DMF） （p-sulfonatothiaca lix[4]arene）]-9H2O is reported. The complex belongs to the monoclinic system, space group P2 1/c, with a = 16.703（3）, b = 17.819（4）, c = 17.357（4）A, β = 106.23（3）°, Z = 4, V = 4960.0（17）A^3, Mr = 1304.08, Dc = 1.746 g/cm^3,μ= 1.624 mm^-1, F（000） = 2688, the final R = 0.0398 and wR = 0.1132 for 7534 observed reflections with I 〉 2σ（I）. One yttrium（Ⅲ） ion is coordinated by the thiacalixarene ligand via the sulfonato group, and also ligated by an oxygen atom of a DMF molecule occupying the cavity of thiacalixarene and six aqua ligands.

Syntheses and Crystal Structures of Three Coordination Complexes Based on Ln(Ⅲ) and mpca-Ligand

Three complexes obtained by the reaction of Pr（Ⅲ） or Nd（Ⅲ） salts with 5-methyl-2-pyrazinecarboxylic acid（Hmpca） are structurally determined by single-crystal X-ray diffraction.Complex [Pr（mpca-）3（H2O）2]2·6H2O（1） is composed of dinuclear Pr（Ⅲ） units with two metal centers bridged by two anionic mpca-ligands in a κ^3O,O＇：O＇ bridging mode.Complexes [Pr（mpca-）3]n（2） and [Nd（mpca-）3]n（3） are isostructures,and they consist of polymeric chains based on Ln（Ⅲ） and mpca-ligands.Each pair of adjacent metal centers is linked by three mpca-molecules in a κ^3N,O：O bridging mode.

Synthesis and Crystal Structure of a 1-D Chain Coordination Complex {[Mn_2(HCAM)_3(H_2bipy)]·5H_2O}_n

The 1-D chain coordination complex of {[Mn2（HCAM）3（H2bipy）]·5H2O}n （H3CAM = 4-hydroxypyridine-2,6-dicarboxylic acid, bipy = 4,4＇-bipyridine） has been synthesized by the reaction of 4-hydroxypyridine-2,6-dicarboxylic acid, 4,4＇-bipyridine and manganese carbonate under hydrothermal conditions, and its crystal structure was determined by X-ray diffraction method The crystal belongs to the monoclinic system, space group P21/n with a = 10.110（2）, b = 20.159（4）, c = 17.861（4）A,β = 99.67（3）°, V = 3.5884（12） nm3, Mr= 901.47, Z = 4, Dc= 1.669 g.cm^-3, μ= 0.798 mm^-1, F（000） = 1840, the final R = 0.0713 and ωR = 0.1853. The complex forms a 1-D chain bridged by HCAM, protonated 4,4-bipyridines link the 1-D chains to construct 2-D networks via N-H...O hydrogen bonds, and networks are further extended via π-π stacking and hydrogen bonds into 3-D supramolecular framework.

Synthesis and Crystal Structure of Two Coordination Complexes Based on H_(2)dpa and Tmd Ligands

Two new transition metal compounds, [Mn（dpa）2（tmd）2]n （1, H2dpa = 4-hydroxy-phenyl-acetic acid, tmd = 4,4-trimethylenedipyridine） and [Co4（dpa）6（tmd）4（H2O）4]n·nH2O·nCl2 （2）, have been synthesized by hydrothermal synthesis. Compound 1 crystallizes in the monoclinic system, space group P21/n with a = 9.828（3）, b = 17.493（5）, c = 11.616（4）, β = 110.146（6）o, V = 1874.9（10）3, C42H42MnN4O6, Mr = 753.74, Z = 2, Dc = 1.335 g/cm3, μ = 0.406 mm-1, F（000） = 790, the final R = 0.1047 and wR = 0.2021 for 2698 observed reflections （I 〉 2σ（I））. Compound 2 crystallizes in the monoclinic system, space group P21/c with a = 11.7214（13）, b = 17.1582（19）, c = 24.625（3）, β = 103.055（3）o, V = 4824.4（9）3, C100H104Cl2Co4N8O23, Mr = 2094.55, Z = 2, Dc = 1.443 g/cm3, μ = 0.809 mm-1, F（000） = 2180, the final R = 0.0550 and wR = 0.0673 for 4104 observed reflections （I 〉 2σ（I））. These complexes were characterized by elemental analysis, IR spectroscopy, and X-ray single-crystal diffraction. The structural analyses show that the two compounds are both one-dimensional chain structures. However, compounds 1 and 2 form threedimensional supramolecular structures by hydrogen bonds, respectively.

Syntheses of Coordination Compounds of 2-Amino-3-Methylbutanoic Acid Their Mixed Ligand Complexes and Antibacterial Activities

Coordination compounds of 2-amino-3-methylbutanoic acid were synthesized with chromium(III) and oxovanadium(IV) ions. M:L;1:2. Adducts of these complexes using 1,10-phenantroline and ethylenediamine were further synthesized, M:L, (1:2). These compounds were characterized using electronic, infra-red spectrophotometry, magnetic susceptibility measurement and percentage metal analyses. The zones of inhibition and minimum inhibitory concentrations of the compounds against eight microbes were studied. The results obtained indicated an octahedral geometry for the Cr(III) complexes, indicative of additional coordination of two water molecules. On the other hand a square pyramid geometry was obtained for the binary oxovanadium complex and its 1,10-phenantroline adduct. However, for the oxovanadium ethylenediamine adduct a distorted octahedral geometry was proposed. The result for the antibacterial studies indicated that both mixed ligand complexes of 1,10-phenantroline exhibited good antibacterial activity, and in some cases better activity than the standard, streptomycin.

Synthesis and Characterization of a Novel Coordination Complex Based on Fluorescein

A novel coordination complex,{[Cd）2（C（20）H（10）O5）2（H2O）4]·10H2O}n,has been synthesized based on fluorescein（2-（6-hydroxy-3-oxo-3 H-xanthen-9-yl） benzoic acid） and systematically characterized by elemental analysis,infrared（IR） spectrum,thermo gravimetric analysis（TGA）,powder X-ray diffraction（PXRD） and single-crystal X-ray diffraction.Compound 1 crystallizes in monoclinic,space group P2/n with a = 20.428（5）,b = 8.084（2）,c = 21.689（5）A,β = 96.360（5）°,Mr = 993.46,V = 3559.7（15）A^3,Z = 4,Dx = 1.845 g/cm^3,μ = 1.276 mm^-1,F（000） = 1974,GOOF = 1.044,λ（Mo Kα） = 0.71073 ？,the final R = 0.0553 and wR = 0.1720 for 7245 observed reflections with I 〉 2σ（I）.

Syntheses, Characterization and Biological Activity of Coordination Compounds of 3-Hydroxy-2-methyl-4<i>H</i>-pyran-4-one and Its Mixed Ligand Complexes with 1,2-Diaminocyclohexane

Coordination compounds of 3-hydroxy-2-methyl-4H-pyran-4-one with iron(III), cobat(III) and chromium(III) were synthesized with M:L (1:2). Mixed ligand coordination compounds of 3-hydroxy-2-methyl-4H-pyran-4-one and 1,2-diaminocyclohexane using the same metal ions were also synthesized M:L1:L2 (1:1:1) where L1 is 3-hydroxy-2-methyl-4H-pyran-4-one and L2 is 1,2-diaminocyclohexane. The coordination compounds obtained were characterized using electronic and infrared spectral analyses, magnetic susceptibility and percentage metal analysis. They were also evaluated for their cytotoxic and antioxidant activities. The result obtained suggested that octahedral geometry was obtained for all the compounds, as a result of additional two molecules of the solvent coordinated to the metal ions. Both the primary and secondary ligands coordinated in a bidentate fashion. The synthesized compounds exhibited moderate cytotoxicity, although none was as active as the standard. The cobalt(III) mixed ligand complex elicited the highest activity. The synthesized compounds all exhibited good to moderate antioxidant activity.

STUDIES ON SOLID STATE REACTIONS OF COORDINATION COMPOUNDS(LXⅡ)Solid state synthesis and crystal structure of the complex ICu_(0.84)Au_(0.16)(PPh_3)_2(SC(Ph)NHPh)CIJ·0.5CS_2

[Cu_(0.84)Au_(0.16)(PPh_3)_2(SC(Ph)NHPh)Cl]·0.5CS_2=,Mr=895.79,monoclinic,space group P2_1/a,a=17.231(3),b=14.611(2),c=18.000(3) ,β=105.56(2)°,V=4365(1) ~3, Z=4,D_c=1.37g/cm^3.,λ(MoK_α)=0.71073 ,μ=12.15cm^(-1),F(000)=1855,R=0.052, R_W=0.045 for 3930 observed reflections with Ⅰ>1.5σ(Ⅰ).The central metal atom has a dis. torted tetrahedral geometry with bond lengths Cu-S=2.384(2) (Au-S=2.389(4)), Cu-Cl=2.481(3)(Au-Cl=2.474(1))and Cu-P=2.269(2)-2.289(2)(Au-P=2.270(4)-2.279(4)) .

Synthesis and Crystal Structure of a New Two-dimensional Manganese Coordination Polymer:[Mn(L)(1,4-bdc)]

A new coordination polymer, [Mn（L）（1,4-bdc）] （L = 11-fluoro-dipyrido[3,2- a：2＂,3 ＂- c]phenazine, 1,4-bdc - benzene-1,4-dicarboxylate）, has been synthesized through the hydrothermal method and characterized by elemental analysis, IR and single-crystal X-ray diffraction. It crystallizes in triclinic, space group P1 with a = 9.7544（9）, b = 10.8254（10）, c = 11.5288（10） A, a = 114.1300（10）, β = 96.6110（10）, y = 105.0390（10）°, V= 1038.62（16）/k3, Z= 2, C26H13FMnN404, Mr = 519.34, Dc = 1.661 g/cm3, F（000） = 526, ,u（MoKa） = 0.691 mm^-, R = 0.0405 and wR = 0.0977. The 1,4-bdc dianions link the neighboring Mn（II） atoms to yield a two-dimensional layer structure. The L ligands are attached on both sides of the layer. The π-π interactions between the L ligands of neighboring layers result in a three-dimensional supramolecular architecture.

Synthesis and Crystal Structure of a New Lead Coordination Polymer: [Pb(L)(1,4-ndc)]

The title coordination polymer, [Pb（L）（1,4-ndc）] 1 （L = 2-（4-fluorophenyl）-1Himidazo[4,5f1,10]phenanthroline, 1,4-ndc = naphthalene-1,4-dicarboxylic acid）, has been obtained by using hydrothermal synthesis and characterized by elemental analysis, IR and singlecrystal X-ray diffraction. It crystallizes in monoclinic, space group P21/c with a = 10.1043（11）, b = 14.3162（15）, c = 17.6061（18）, β = 95.3990（10）°, V = 2535.5（5）3, Z = 4, C31H17FN4O4Pb, Mr = 735.68, Dc = 1.927 g/cm3, F（000） = 1416, μ（MoKa） = 6.709 mm-1, R = 0.0201 and wR = 0.0489. The 1,4-ndc dianions link neighboring Pb（II） atoms in a bis-chelating mode, yielding a one-dimensional chain structure along the c axis. The C-H···π interactions between the carbon atom of L ligand and the benzene ring of 1,4-ndc lead the one-dimensional chains to form a two-dimensional supramolecular layer. The π-π interactions between L ligand and 1,4-ndc ligand make the two-dimensional layers generate a three-dimensional supramolecular architecture. Additionally, the N-H···O hydrogen bonds further stabilize the structure of 1.

Synthesis,Crystal Structure and Luminescent Property of a New Indium(Ⅲ)Coordination Polymer

A new coordination complex [In（pda）1.5（bpy）]n （1, H2pda = 1,4-phenylenediacetic acid, bpy = 2,2＇-bipyridine） has been synthesized under hydrothermal conditions and characterized by IR spectrum, elemental analysis, PXRD and single-crystal X-ray diffraction analysis. Crystal data for the title complex are as follows： monoclinic system, space group P21/n with a = 11.8015（7）, b = 15.9551（10）, c = 11.8858（8）A^°, β = 94.844（6）°, V = 2230.0（2） A^°3, Mr = 559.25, Z = 4, F（000） = 1124, Dc = 1.666 g/cm^3, μ（MoKα） = 1.106 mm^-1, R = 0.0269 and wR = 0.0569 for 4534 observed reflections with I 〉 2σ（I）. Complex 1 displays a 3D supermolecular structure based on the 1D zizag chains. Fluorescence spectrum measurement indicates that complex 1 shows strong fluorescence emission with a maximum peak at 447 nm in the solid state at room temperature.

A Novel Two-dimensional Lead(Ⅱ) Coordination Polymer Based on Dinuclear Lead(Ⅱ) Unit Containing(5-Chloro-quinolin-8-yloxy) Acetate

A novel two-dimensional lead（II） coordination polymer 1, [C11H7Cl2NO3Pb]n, has been prepared by solvothermal reaction of new bridging ligand（5-chloro-quinolin-8-yloxy）acetic acid（HL） with PbCl2, and its structure was characterized by IR, elemental analysis, TG-DTA and single-crystal X-ray diffraction analysis. The crystal is of monoclinic system, space group P21/c with a = 16.7603（7）, b = 8.6907（4）, c = 8.4745（3）A, β = 101.1110（11）°, C11H7Cl2NO3 Pb, Mr = 479.27, V = 1211.25（9）A3, Z = 4, Dc = 2.628 g/cm^3, F（000） = 880, μ = 14.367 mm^-1, R = 0.0173 and wR = 0.0508. The asymmetric unit contains one lead（II） cation, one（5-chloro-quinolin-8-yloxy）acetate（L） ligand and a chloride ion. The PbII center is hepta-coordinated in a distorted pentagonal bipyramidal geometry. The coordination sphere of the Pb atom is completed by two oxygen atoms and one nitrogen atom of the same L ligand, two bridging chloride ions and two bridging oxygen atoms of two adjacent L ligands. Two PbII centers are linked by the two L ligands to form a C2-symmetric dimer unit with a planar [Pb2O2] ring. Each dimer unit acts as a secondary building unit（SBU） and links adjacent four dimer units by the chloride atoms and oxygen atoms of carboxylate groups of L, forming a two-dimensional array. Such two-dimensional layers are packed through intermolecular C–H…Cl hydrogen bonds into a three-dimensional supramolecular structure. When the dimer unit is viewed as a 4-connected node, 1 is simplified as a 4-nodal 2-D network with square lattices of the diagonal lengths to be 6.079（1）A. The fluorescence emission peak of complex 1 appears near 407 nm.