A Polymeric Iodiplumbate（Ⅱ） Directed by Heterocyclic Monoprotonated Quaternary Ammonium

A new iodiplumbate polymer [（AOD）（Pb216）]n 1 （AOD = O-protonated 4-azonia-7- oxaspiro（4,5） decane quaternary ammonium） was synthesized by self-assembly reaction of AOD-I, Pb（NO3）2 and NaI, and structurally determined. Compound 1 crystallizes in the hexagonal system, space group P3, with a = 18.2704（8）, c = 8.1663（6） A, V= 2360.8（2） A3, Z = 3, De = 2.783 g/cm^3, F（000） = 1686, C8H17I6NOPb2, Mr = 1319.03, μ（MoKa） = 16.562 mm^-1, the final R = 0.0535 and wR = 0.1793 for 4943 observed reflections with I 〉 2σ（I）. In compound 1, three independent （PbEI6）^2-n infinite chains in each unit cell shape the sketch of compound 1 under the template of AOD-H^2＋ cation. Each （PbaI6）^2-n chain generates from the face-sharing of distorted PbI6 octahedra. （PbEI6）^2-n polyanions interact with AOD-H^2＋ cations by electrostatic interaction in the crystal to feature a so-called hybrid structure. Compound 1 was further characterized with IR, elemental analysis, fluorescence spectrum and thermal analysis. Based on the crystal structure data, DFT calculation was carried out to reveal the electronic structure of compound 1.     

Syntheses,Characterization,and Crystal Structures of Three New Divalent Metal Sulfonates

Reactions of M（Ⅱ） acetate （M = Cu, Ni） with disodium 4,4＇-biphenyldisulfonate （BPDS） and 2,2＇-bipyridine （2,2＇-bipy） yielded three new metal sulfonates formulated as {[Cu2（2,2＇-bipy）2（H2O）（C2O4）（BPDS）]·2H2O}n 1, [Cu（2,2＇-Bipy）（H2O）3]（BPDS）＇2H2O 2 and [Ni（2,2＇-Bipy）（H2O）4]（BPDS）·2.5H2O 3. These three compounds were characterized by elemental analyses, FT-IR spectra, TG-DTA analyses and single-crystal X-ray diffraction analyses. Compound 1 belongs to the monoclinic system, space group P21/c with a = 17.7942（2）, b = 10.1369（10）, c = 19.8681（3） A, β = 104.323（10）°, V = 3472.20（7）A3, Mr = 893.82, Z = 4, F（000） = 1824,μ（CuKa） = 3.295 mm-1, R = 0.0427 and wR = 0.1278. Compound 2 is of orthorhombic system, space group Pca21 with a = 20.1016（7）, b = 7.2460（2）, c = 17.4802（6）A, V= 2546.10（14）A3, Mr = 622.11, Z= 4, F（000） = 1284,μ （CuKα） = 3.314 mm-1, R = 0.0415 and wR = 0.1291. Compound 3 belongs to the monoclinic system, space group C2/c with a = 15.9204（5）, b = 11.7511（4）, c = 15.2559（4）A, β = 98.886（3）°, V = 2819.85（15）A3, Mr = 1288.60, Z = 2, F（000） = 1340,μ（CuKa） = 2.957 mm^-1, R = 0.0515 and wR = 0.1454. Compound 1 is composed of one-dimensional helical chains of [Cu2（2,2＇-bipy）2（H2O）（C2O4）]2＋ fragments bridged alternately by 4,4＇-biphenyldisulfonate ligands, along the c axis of the unit cell. In compound 2, 4,4＇-biphenyldisulfonate anions are arranged in a zigzag mode and interact with the lattice waters via hydrogen bonds resulting in the formation of infinite chains. Adjacent chains are linked by lattice waters to form 2D extended sheets. The complex cations are located in the interlayer regions and interact with the sheets through hydrogen bonds. In compound 3, the Ni center resides at a crystallographic inversion center and adopts a distorted octahedral coordination sphere. The complex cations interact with 4,4＇-biphenyldisulfonate     

有机-无机杂化配位聚合物{[C12H28N2][(Pb3I8) (DMF)2]•2DMF}n的晶体及电子结构

合成了一种新颖有机-无机杂化配位聚合物{[C₁₂H₂₈N₂] [(Pb₃I₈)(DMF)₂]•2DMF}_n, 并进行了红外、紫外、热重表征, 采用X射线衍射方法确定了晶体结构. 结构解析表明, 整个分子由阳离子(双质子化的N,N'-二丁基哌嗪)及聚阴离子链([(Pb₃I₈)(DMF)₂]_n^2-)组成, 它们之间由静电作用结合在一起形成一维链状配位聚合物. 依据晶体结构数据, 采用Gaussian03程序对产物进行量子化学计算.     

{[(n-C_4H_9)_4N]_2Ag_(4.95)Cu(Ⅰ)_(1.05)I_8}_n聚合物的合成和晶体结构

标题化合物由AgI、CuI和(n-C4H9)4NI在DMF溶剂中直接反应而得。晶体结.构通过单晶X-射线衍射法确定,其晶体属于单斜晶系,空间群P21/c,a=9.4342(4),b=15.7638(7),c=18.877(1)??=100.65(1)?V=2758.9(2)3,化学式C32H72N2Ag4.95Cu1.05I8,Mr=2100.79,Dc=2.529g/cm3,Z=2,(MoK?=6.618cm-1,F(000)=1930。在1.70≤?≤27.46范围内收集到22473个衍射点,独立衍射点6175(Rint=0.0753),其中可观测衍射点4158个(I>2(I))。晶体结构用直接法和差傅立叶合成方法找出初步结构模型,再分别对Ag和Cu的坐标进行修正,最后用全矩阵最小二乘法对266个变量进行精修,最终偏离因子R=0.0476,wR=0.1315。标题化合物的结构由[(M6I8)-]阴离子链和链间的n-Bu4N+阳离子组成。     

Synthesis and Crystal Structure of a Novel One-dimensional Coordination Polymer [ （C14H18N2）（Pb2i6）]n

1 INTRODUCTION The organic-inorganic hybrid material is a new type of composite between organic and inorganic polymers, and has captured the imaginations of che- mists due to its potential applications in electric con- ductivity, magnetism, ion exchange…     

Syntheses, Structures, and Some Properties of Three Vanadium Selenites

Three novel vanadium selenites with the formulae [（VO2）（1,10-phenanthtoline）（SeO3H）]2 1, [（VO2）（2,2′-bipyridine）]2（SeO3） 2 and [（VO）（H2O）（SeO3）2]2（HaEDD） 3 （EDD = N1,N1′-（ethane-1,2-diyl）diethane-1,2-diamine） were hydrothermally synthesized, and characterized with elemental analysis, FT-IR spectrum, Raman spectrum, TG-DTA analysis, EPR spectra, and single-crystal X-ray diffraction analysis. Compound I belongs to the triclinic system, space group P1^- with a = 7.7527（5）, b = 9.5345（10）, c = 9.8192（8） A^°, α = 92.712（3）, β = 105.540（3）, γ = 108.154（4）°, V = 657.66（1） A^°^3, Mr = 782.22, Z = 1, F（000） = 384,μ（MoKa） = 3.544 mm^-1, R = 0.0432 and wR = 0.1142; Compound 2 is of orthorhombic system, space group F212121 with a = 7.6574（15）, b = 14.916（3）, c = 19.085（4） A, V = 2179.8（8） Aa, Mr = 605.21, Z = 4, F（000） = 1200, μ（MoKa） = 2.579 mm^-1, R = 0.0338 and wR = 0.0658; Compound 3 belongs to the triclinic system, space group P1^- with a = 9.247（2）, b = 9.659（2）, c = 7.2651（19） A^°, α = 98.171（7）, β = 103.709（5）, γ = 114.712（13）°, V = 550.9（2） A^°^3, Mr = 828.03, Z = 1, F（000） = 400, μ（MoKa） = 7.537 mm^-1, R = 0.0641 and wR = 0.2118. Compound 1 is constructed from alternating corner-shared [VO4N2] octahedra and SeO3H units, forming a dimeric vanadium unit. These assemblies are further linked into an infinite chain via hydrogen bonds along the a axis. In the structure of 2, two distinct V centers form centrosymmetric [V2O6N4] clusters through edge-sharing, and the SeO3 unit serves as a capping unit to fix the oxovanadate cluster. In the structure of 3, each [VO6] octahedron shares four oxygen atoms with adjacent Se atoms, while every SeO3 unit shares two oxygen atoms with neighboring V atoms. This connectivity of alternating VO6 and SeO3 units results in a joint-like chain. Based on the TGA analysis, these three compounds are thermally stable under 200℃ .     

Crystallographic Characterization of the Novel Inorganic-organic Hybrid Coordinated Polymer:[(C22H50N2)(Ag2I4)]n

1 INTRODUCTION Halometallates are the particularly suitable systems for designing the construction of unusual low-dimensional structural archetypes, from which peculiar electronic, thermal, catalytic and magnetic properties can arise. The syntheses of th…     

Synthesis and Crystallographic Characterization of Complex [(CH3)3NCH2CH2N(CH3)3][HgI4]·H2O Containing Novel Cation

The title compound has been synthesized by the reaction of HgI2 and [(CH3)3- NCH2CH2N(CH3)3]I2 with pH = 7.5 at room temperature, and its crystal structure was determined by single-crystal X-ray diffraction analysis. The title compound crystallizes in monoclinic system, space group P21/c with a = 8.3075(8), b =15.8084(19), c =15.390(2)(°A), β = 95.192(4)o, V = 2012.9(4)(°A)3, Z = 2, Dc = 2.824 g/cm3, F(000) = 1502, C14H39N4O2Hg2I8, Mr = 1711.87, μ(MoKα) = 13.768 mm-1, the final R = 0.0465 and wR = 0.1293 for 3046 observed reflections with I > 2(I). The title compound consists of cations ([C8H22N2]2+) and anion (HgI42-), which are combined by static attracting forces to form the so-called organic-inorganic hybrid material.     

Synthesis and Crystal Structure of Compound[Ni（bipy）3][（μ—oxo）Fe2Cl6]

1 INTRODUCTION Recently, functional models for oxo-bridged diiron (Ⅲ) complexes have received much attention[1, 2]. They provide structural models for diiron sites in several proteins involved in oxygen storage of hemerythrin[3] and oxygen activation of methane monooxygenase[4]. In addition, several synthetic FeOFe (-oxo) diiron(Ⅲ) complexes show catalase-like activity[5, 6]. One of our studies in this respect is trying to synthesis -oxo bridged diiron complexes. The compound [Fe(ph…     

Study of Two Puzzled Questions on the Fullerene C_（70）：A First-principles Study

The cycloaddition reactions of NH to different bonds on C70 have been studied by the first-principles calculations.The results indicate that the reactivity of cycloaddition reactions is determined by the directional curvature,KD,and the larger binding energy of Eb on the bond C5-C'5 can be ascribed to the unique bond which can be treated as the shortest bond of(5.5)-SWCNT in the four [6,6] ring fusion bonds.This work also discloses that the energy gap of different spin states is decided by the electronic density,and that of the frontier obitals for the bond C5-C'5 is larger than the value for the C4-C'4 bond.Furthermore,the transition state investigation of the two bond addition reactions provides a reaction barrier of 11.10 kcal/mol for the NH cycloaddition to the C5-C'5 bond;whereas,the addition reaction on C4-C'4 is a spontaneous pathway.Herein,the dynamics effect illustrates the [2+1] cycloaddition reaction on the equatorial C5-C'5 bond to be unfavorable.