烷氧桥联混合配位的双核铜配合物的合成、结构及量子化学计算

0IntroductionThere has been intensive interests in the past fewyears for planar Cu-(μ-OR)-Cu dinuclear systems inwhichμ-OR=OH-,MeO-,EtO-[1￣5],especially for themagnetic behavior of planar[N2Cu(μ-OH)]systemsand the magneto-structural correlation between theangle Cu-O-Cu and the magnetical exchange parame-ter J[6,7].Some hydroxo-bridged Cu!compounds alsohave catalytic activity[8].In addition,low-molecular-weight Cu!coordination compounds with nitrogen-containing donors have frequent…     

六硫基·二(2-甲基吡啶)合锌的结构表征

标题化合物采用锌粉、硫粉及 2 甲基吡啶直接反应 ,最后得到金黄色晶体 ,其结构由X 射线结晶学分析得到晶体数据。晶体属单斜晶系 ,空间群Cc,Z =4,Mr=,a =7.5 10 (2 ) ,b =17.2 95 (5 ) ,c=13.6 85 (1) ,β =94.6 0 (1)° ,V =1771.7 3,Dc=1.6 6 g/cm3,μ(MoKα) =2 0 .9cm- 1,F(0 0 0 ) =90 4。利用 2 389个独立观察点修正到R =0 .0 5 1,Rw =0 .0 6 1。标题化合物是 1个中性分子 ,分子中有 1个扭曲ZnS2 N2 四面体核心。     

Two New Low Dimensional Lead(Ⅱ) Diiodide Complexes by Introducing Carbonyls on 1,10-Phenanthroline: a Combined Experimental and Theoretical Study

Two new low dimensional lead(Ⅱ) diiodide complexes with 1,10-phenanthroline-5,6-dione(Phendione), PbI2(Phendione)2(1) and PbI2(Phendione)(DMSO)2(2), have been synthesized by solution processes and structurally determined by X-ray diffraction method. Both compounds are mononuclear with the lead centers being in highly distorted octahedral environments. Hydrogen bonds and π-π stacking interactions contribute to the structural extension and stabilization. Theoretical calculations based on the DFT/B3 LYP level indicate that the introduction of electronic donating groups on the phenanthroline ring can improve the electron density of nitrogen atoms, and they can replace part of the bridged iodine atoms to lower the structural dimensions. Experimental band gaps of about 2.07 and 1.97 eV indicate their semiconductor nature.     

Synthesis, Crystal Structure and Quantum Chemistry Calculation of a Bis（dafone） Di（dmf） Copper（Ⅱ） Complex

1 INTRODUCTION 4,5-Diazafluoren-9-one (dafone, scheme 1), a deri- vative of 1,10-phenanthroline (phen) with an exocyclic keto function group[1], has attracted much attention of researchers perhaps due to its DNA intercalation properties[2]. The reactive exocyclic keto function in dafone offers distinct advantages for further derivati- zation to yield multinuclear metal complexes having in- teresting catalytic and biological properties. In addi- tion, ruthenium complexes of dafone are fo…     

一种新颖一维铅碘聚合物[(Pb2I5)(L-H+)·2DMF]n (L=Piperazine)的自组装合成和晶体结构(英)

The lead iodide adduct [(Pb₂I₅)(L-H⁺)·2DMF]_n(L=piperazine) has been prepared by self-assembly and structurally characterized. It presents one dimensional structure and crystallizes in Triclinic, P1 space group with the crystal cell parameter: a=0.922 06(18) nm, b=1.237 5(3) nm, c=1.297 2(3) nm, α=99.05(3)°, β=102.98(3)°, γ=105.30(3)°, and V=1.353 8(6) nm³, Z=2, D_c=3.078 Mg·m^-3, μ(Mo Kα)=18.127 mm^-1, F(000)=1 085, chemical formula C₁₆H₄₃N₈O₄Pb₄I₁₀ and M_r=2 509.39, the final R=0.053 3 and wR=0.146 4 for 3 889 observed reflections with I>2σ(I). CCDC: 250760.     

新颖有机/无机杂化配位聚合物[(DBU-H)(PbI3)]n的合成、晶体结构和量子化学研究

The coordination polymer [（DBU-H）（PbI3）]n（DBU=catena-（1,8-diazabicyclo[5,4,0]-undec-7-ene） was synthesized by self-assembly reaction of DBU and PbI2 at room temperature with pH=6.0 and structurally characterized by means of X-ray single crystal diffraction. It crystallizes in monoclinic system with space group P21/c and crystal parameters a = 1.1940（2） nm, b = 1.7409（4） nm, c = 0.81347（16） nm, β= 100.32（3）°, chemical formula C9H17N213Pb and Mr=741.15, V= 1.6635（6） nm^3, Z=4, Dc=2.959 g/cm^3, F（000）= 1304,μ（Mo Kα）= 15.687 mm^-1, the final R=0.0389 and wR=0.0635 for 2279 observed reflections with 1〉2σ（I）. Structure analysis shows that the inorganic anion chain consists of distorted PbI6 octahedra, which shares the same faces with adjacent PbI6 units to form one-dimensional infinite chains along the c-axis. Anion chains are surrounded by protonated （DBU-H）^＋ cations. Anion chains and cations are in combination with each other by static attracting forces in the crystal to form so-called organic-inorganic hybrid structure. According to the crystal structure data, quantum chemical calculation with DFT at B3LYP level was used to reveal the electronic structure of title compound.     

Synthesis and Crystal Structure of Compound [Fe(Phen)_3][(μ-oxo)Fe_2Cl_6]DMF

1 INTRODUCTION Recently polynuclear iron (Ⅲ) clusters have attracted considerable attention in bioinorganic chemistry due to their presence in the protein ferritin and the related materical hemosiderin[1, 2]. The binuclear oxo-bridge non-haem iron com- plexes (containing the FeⅢOFeⅢ unit) which provide models for the diiron site in the protein involved in the storage (haemrythrin) and on the reductive activation (methanemonoxygenas， ribonclectidereductas) of dioxygen[3,4]. Also, wel…     

A New Bismuth(Ⅲ) 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 P1 with Mr = 1844.08, a = 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.     

Lewis-base Adducts of Lead(Ⅱ) Compounds: Synthesis, Structure and Quantum Chemistry Calculation of Mononuclear Pb(phen)(SCN)2

1 INTRODUCTION [(phen)2Pb(NCS)(O2NO)][14] and Pb(phen)3 (SCN)2 .[15] We report and compare herein the synthesis and The coordination chemistry of lead(II) with N structural characterization of a novel lead thiocya-donor ligands has been widely investigated in the nate adduct with unusual four coordination Pb(II).past decade and frequently discussed with regard tothe stereochemical activity of valence shell lone elec- 2 EXPERIMENTALtron pairs[1～5]. The building of new molecule…     

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.