Synthesis, Characterization and DFT Calculation of a New Silver(Ⅰ) Iodide Templated by Conjugated Cation: (ipq)4Ag4I8

A silver iodide, (ipq)4Ag4I8 1, has been synthesized in the presence of ipq (ipq =N-(isopentyl)-quinolinium) acting as a structure-directing reagent (SDA). Compound 1 crystallizes in the triclinic system, space group Pī, with a = 9.850(2), b = 11.564(2), c = 16.111(3) (A), α =104.64(3), β = 105.73(3), γ = 94.37(3)°, V= 1688.3(7) (A)3, Z = 2, Dc= 2.205 g/cm3, F(000) = 1042,C28H33Ag2I4N2, Mr= 1120.90,μ(MoKα) = 4.836 mm-1, the final R = 0.0363 and wR = 0.0761 for 5465 observed reflections with I ＞ 2σ(Ⅰ). 1 consists of uncoordinated structure-directing molecule and inorganic moiety tuned by organic SDA. Tetrameric Ag4I84- anion in 1 is composed of edgesharing AgI4 tetrahedra and AgI3 planar triangles. Electrostatic interaction between organic counter cations and inorganic moieties is present and contributes to the crystal packing. 1 was further characterized with IR, UV-Vis, elemental analysis and cyclic voltammetry. Based on the crystal structure data, quantum chemical calculation with DFT method was used to reveal the electronic structure and optical property of 1.     

Synthesis,Characterization and DFT Calculation of a New Silver(I) Iodid Templated by Conjugated Cation:(ipq)_4Ag_4I_8

1 INTRODUCTION The construction and characterizations of low dimensional inorganic/organic hybrid materials have increasingly attracted the interest of chemists duo to their unusual topologies and relevance in a wide range of applications in materials science including transport, magnetic materials, catalysts, and lumi- nescent materials[1]. Among the various families of hybrid functional materials, the family of metal halides is an important one. As a branch of the metal halides, silver(…     

Synthesis and Characterization of Two New Organically Templated Open-framework Uranium Phosphites

1 INTRODUCTION Uranium-based open-framework materials are the subject of significant investigation because of their relevance to radioactive waste management, ura- nium geochemistry and possible applications in ion exchange, catalysis, etc[1]. The crystal chemistry of hexavalent uranium is rich in structure style due to the high coordination numbers (six, seven, or eight) accessible to U6 and the polarized distribution of bond strengths within uranyl polyhedra. The area of metal phospho…     

A Polymeric Iodiplumbate（Ⅱ） Templated by Conjugated Quaternary Ammonium： Synthesis, Band Structure and Optical Properties

A new lead（Ⅱ） iodide coordination polymer [（npq）（PbI3）]n1 （npq = N-propyl- quinolinium） has been synthesized in the presence of npq as structure-directing reagent （SDA）. Compound 1 crystallizes in the orthorhombic system, space group Pbca, with a = 19.158（4）, b = 7.9909（16）, c = 22.929（5） A, V = 3510.2（12） A3, Z = 8, Dc = 2.877 g/cm3, F（000） = 2672, C12H1413NPb, Mr= 760.14, μ（MoKα） = 14.872 mm-1, the final R = 0.0431 and wR = 0.1021 for 3678 observed reflections with Ⅰ 〉 2σ（Ⅰ）. Structure determination indicates that the [PbI3]^-n infinite chains in each unit cell shape the sketch of 1, which could be described as the result of face-sharing distorted PbI6 octahedra running along the b axis. Electrostatic interaction between conjugated organic counter-cations and inorganic moieties presents and contributes to the crystal packing. 1 was further characterized with IR and elemental analysis. Based on the crystal structure data, quantum chemical calculation with DFT method was used to reveal the electronic structure and optical property of 1.     

Synthesis,Crystal Structure and Characterization of a New Manganese（Ⅱ） Tetracarboxylate

By hydrothermal synthesis, a manganese（H） tetracarboxylate [Mn（2,2′-bipyridi- ne）（btec）0.5（HEO）]En （H4btec = 1,2,4,5-benzenetetracarboxylic acid） was obtained and characterized by single-crystal X-ray diffraction, IR, elemental analysis and thermogravimetric analysis. It crystallizes in triclinic, space group P1, with a = 7.721（4）, b = 8.905（5）, c = 10.712（6）A, a = 80.899（8）, β = 70.371（8）, y = 78.201（8）°, Z = 2, V= 675.8（7）A3, Mr= 354.20, De= 1.741 g/cm^3,μ = 1.007 mm^-1, F（000） = 360, S = 0.956, （△/σ）max = 0.000, the final R = 0.0490 and wR = 0.1262. This compound presents an infinite 1D polymer featuring a double-chain structure. The Mn（Ⅱ） ion is five-coordinated. The four carboxylate groups of btec4- are all deprotonated and coordinated to four Mn atoms in a monodentate fashion, forming a 1D double chain structure with a cavity. Such chains are interconnected by π-π stacking interactions into 2D layers which are further interlinked into a supramolecular structure by hydrogen bonds.     

Synthesis and Characterization of Poly （hydroxylethyl, octanediamine）-DL-aspartamide： a New Tissue Engineering Scaffolds

Collagen is the most widely used tissue-derived natural polymer for its goodbiocompatibility and cell adhesion but offers a limited range of mechanical properties1.The construction and properties of synthesized polypeptides are similar to collagen havethe…     

Synthesis and Electrochemical Properties of a New Tetraazamacrocyclic Complex of Silver (Ⅰ)

Themetalmacrocycliccomplexeswiththeirunusualoxidationstateshaveattractedmuchinterest.Silver(Il)andsi1ver(IlI)compoundsareusuallyunstab1eduetotheirstrongoxidation.Butsometetraazamacrocyclicligandscandirectlygivestablecom-plexesofsiIver(Il)throughdisproportionatedreactionofsilver(I).12fIere,wereportthesynthesisandeIectrochemicalbehaviorofanewsilver(Il)com-plexAgL(CIO')2(L=5,7,l2,l4-tetraethyl-5,l2-dimethyl-l,4,8,ll-tetraazacyclotetradec-4,l1-diene).Therelativeinformationaboutothersilver(1I…     

Synthesis,Characterization, DFT Calculations and Non-linear Optical Properties of a New Organic–Inorganic Arsenate

This paper undertakes the synthesis by slow evaporation method at room temperature of a new organic–inorganic hybrid material with the general formula [C₁₂H₁₃N₂O]H₂AsO₄. The newly developed hybrid is characterized by X-ray single crystal diffraction, Infrared, Raman spectroscopy and density functional theory (DFT) calculations. At ambient temperature, this compound crystallizes in the non-centrosymmetric space group P2₁2₁2₁ of the orthorhombic system. The structural arrangement is formed by infinite anionic chains extending parallel to the direction [100]. The organic entities are linked to these chains by N–H···O type hydrogen bonds which play an important role in the cohesion of the one-dimensional network. The optimized molecular structure, vibrational spectra and the optical properties were calculated by the DFT method using the B3LYP function with the LanL2DZ basis set. The vibrational wavenumbers were evaluated for this compound by using transferable scale factor. The first hyperpolarizability value β_tot of the title compound is equal to 15.94?×?10^?31 esu. Hence, the large β value calculated by the B3LYP method shows that the studied compound is a good NLO material and is suitable for future non-linear optical studies. The HOMO–LUMO energy gap and other related molecular properties are going to be discussed and reported later.     

Synthesis, Structure and Characterization of a New Iron Coordination Polymer： [Fe（L）（trans-l,4-chdc）]n

A novel Fe(Ⅱ) coordination polymer [Fe(L)(trans-1,4-chdc)]n has been hydrothermally synthesized by using 1,4-cyclohexanedicarboxylic acid (1,4-H 2 chdc) and 2-(2-fluorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline (L). Crystallographic data: monoclinic, space group C2/c with a=14.571(5), b=32.389(6), c=10.948(5) , β=115.186(5)°, V=4676(3)3 , Z=8, C27H21FFeN4O4 , Mr=540.33, Dc=1.535 g/cm3 , F(000)=2224, μ(MoKa)=0.697 mm-1 , R=0.0462 and wR =0.1110. The two kinds of trans-1,4-chdc ligands link neighboring Fe(Ⅱ) atoms to yield a two-dimensional layer structure. The π-π interactions between the L ligands of neighboring layers result in a three-dimensional supramolecular architecture. The IR and UV-vis spectra of the compound have been investigated in detail.     

Synthesis,Structure and Photochromism of a New Diarylethene and Its Ag(Ⅰ) Complex

A new symmetric diarylethene containing cyano group was synthesized and structurally characterized by elemental analysis,IR,1 H NMR and X-ray single-crystal diffraction.It belongs to the monoclinic system,space group C2/c with a = 18.848(6),b = 8.561(2),c = 16.875(5) ?,β = 100.398(6)o,V = 1344.6(11) ?~3,Z = 4,μ = 0.262 mm~(-1),Dc = 1.415 g/cm~3,M_r = 570.56,F(000) = 1160,the final R = 0.0808 and wR = 0.2107 with I 2σ(I).The two thienyls adopt reactive anti-parallel conformation and the carbon distance of photocyclization is 3.57 ?.The neighboring molecules are stacked closely with C–H…F hydrogen bonding.In addition,the photochromism of the new compound was investigated in solvents with different polarity and PMMA film.The alternative photo-irradiation of 254 nm light and ≥550 visible light can induce the reversible photo-cyclization and photo-reversion with the color interconversion between colorlessness and blue.In THF solution,the λ_(max) of diarylethene in PSS in visible band is 585 nm.The diarylethene further reacted with AgBF_4 in benzene to give rise to complex 1,which was structurally characterized by elemental analysis,IR,ESI-MS and TG.1 demonstrated reversible photochromism in both solution and PMMA film.The complexation of metal ions with diarylethene leads to a minor red-shift of the λ_(max) of 1 in THF in PSS to 590 nm.     

Synthesis and Structural Characterization of a New Cadmium（Ⅱ） Complex Bridged by Endo-norbornene-cis-5,6-dicarboxylic Acid

1 INTRODUCTION The construction of coordination polymers based on metal centers and multifunctional bri- dging ligands is of great interest currently owing to their novel topologies and potential applica- tions in magnetism, catalysis, molecular recogni- tion, ion exchange, small molecular inclusion, nonlinear optical behavior, electrical conductivity, molecular sensing, and, in general, the rational design of new materials[1～4]. As is well known, ligands containing carboxylate groups are…     

Synthesis, Characterization and Non-linear Optical Properties of a New Organic Dye： DEAHAS

Two-photon absorption (TPA) is a process in which two photons are simultaneously absorbed to an excited state via a virtual state. The synthesis of organic optical materials with large TPA cross section has become a subject of great interest in recent years due to various application such as three-dimensional fluorescence imaging1, optical data storage2,3 and lithographic microfabrication4-6. Recently we have synthesized a new organic dye DEAHAS that is a symmetrically substituted stilbe…     

Synthesis and Properties of a Heteronuclear Ag（Ⅰ）/Ni（Ⅱ） Complex

Introduction Itiswell knownthatcyanogroupsincyanometa latessuchas[Ag(CN)2]-unitscanbeusedasbridg ingligandsandapolymericstructurecanbeformed throughsilver silver(argentophilic)interactions.This propertyhasbeenexploredintheconstructionofmany oligomericandp…     

Synthesis and Characterization of a Novel 3D Organic–Inorganic Hybrid Framwork Templated by Keggin Anions

A novel 3D compound, {K₃H₂[Cu(Gly)₂]₃BW₁₂O₄₀}·10H₂O 1 (Gly = glycine), has been synthesized and characterized by elemental analyses, IR, TG analyses, cyclic voltammetry, and single-crystal X-ray diffraction. Compound 1 contains square-grid layers constructed by potassium cations and copper-glycine coordination complexes, the [BW₁₂O₄₀]^4? anions as templates are accommodated in the square grids by connecting with the K atoms. The K atoms link [BW₁₂O₄₀]^4? anions from different layers together to yield a 3D novel structure. The crystal data for compounds 1: monoclinic, space group p2(1)/n, a = 18.832(4) Å, b = 16.488(3) Å, c = 20.570(4) Å, β = 106.21(3)°, V = 6133(2) Å³, Z = 4.     

A New Bismuth（llI） Iodide Inorganic/organic Hybrid Solid Containing Large Heterocyclic Conjugated Organic Ligand： Synthesis,Properties and Calculations

A new bismuth（III） iodide inorganic/organic hybrid containing larger heterocyclic conjugated organic ligand, [（dppz）2Bi2I6]·2DMF （1） （dppz = dipyrido[3,2-a：2＇,3＇-c]phenazine）, has been synthesized by solution process and structurally determined by X-ray diffraction method. 1 crystallizes in triclinic, space group Pī with Mr= 1844.08, α = 9.215（5）, b = 11.488（6）, c = 12.424（9） ？, α = 106.66（2）, β = 90.84（2）, γ = 92.34（2）°, V = 1258.5（13） ？3, Z = 1, Dc = 2.433 g/cm3, F（000） = 830, μ（MoKα） = 10.702 mm–1, the final R = 0.0834 and wR = 0.1947 for 2749 observed reflections with I 〉 2σ（I）. 1 consists of a dimeric structure [（dppz）2Bi2I6], in which two [（dppz）BiI3] fragments are bridged by a pair of iodine atoms. Hydrogen bonds and π···π stacking interactions contribute to the structural extension and stabilization. Experimental band gap of about 2.13 eV indicates its semiconductor nature. The optical absorption spectrum and electronic structure were also discussed.     

Synthesis, Crystal Structure and Characterization of a New Mononuclear Zn（Ⅱ） Complex from Schiff-base Ligand

A new mononuclear [Zn（H-1L）2] （L = 1H-indole-3-ethylene-salicylaldimine） was synthesized through the reaction of Zn（Ac）2, salicylaldehyde and tryptamine in hot ethanol solution and characterized by X-ray crystal structure analysis. The crystal belongs to monoclinic, space group P21/n with a = 15.014（2）, b = 10.857（1）, c = 17.489（1）A,β = 95.49（1）°, V = 2837.8（5） A^3, Z = 4, Dc = 1.386 g/cm^3, μ = 0.904 mm-1, F（000） = 1232, the final R = 0.0463 and wR = 0.0890 for 4990 independent reflections. In the complex, the Zn2＋ ion presents a distorted N2O2 tetrahedral coordination involving two H-1L ligands.     

Synthesis,Crystal Structure and Luminescent Property of a New Copper(Ⅰ) Iodide Complex Based on 3,5-Dimethyl-4-amino-triazole

The title compound,[Cu4I4(C4H8N4)4],has been synthesized and characterized by single-crystal X-ray diffraction analysis.It crystallizes in monoclinic,space group Pbca,with a=18.1851(10),b=9.3697(5),c=19.8034(10),V=3374.3(3)3,C16H32Cu4I4N16,Mr=1210.34,Z=4,Dc=2.383 g/cm3,μ=6.183 mm-1,F(000)=2272,S=1.032,the final R=0.0309 and wR=0.1180 for 3854 observer reflections(I2σ(I)).The structure of the title compound consists of tetranuclear copper cluster units bridged by the halogen atoms with the 3,5-dimethyl-4-aminotriazole ligands coordinated to the metal ions through the triazole nitrogen atoms.The luminescent property of 1 was also studied.