Synthesis and Crystal Structure of a Novel 1D Coordination Polymer:[Pr(BYBA)_3(H_2O)_2]·[Pr(BYBA)_3(H_2O)]

The novel coordination polymer [Pr(BYBA)3(H2O)2]·[Pr(BYBA)3(H2O)] (BYBAH=2-benzoylbenzoic acid) was yielded by hydrothermal synthesis,determined by single-crystal X-ray diffraction,and characterized by FT-IR and UV-Vis spectra. The crystal crystallizes in the triclinic system,space group P1 with a=9.112(3),b=14.644(5),c=27.076(11),α=84.223(3),β= 87.816(4),γ=88.902(4)o,V=3592(2)3,C84H60O21Pr2,Mr=1687.14,Z=2,F(000)=1700,Dc= 1.560 g/cm3,μ=1.419 mm-1,the final R=0.0485 and wR=0.1258 for 13035 observed reflections with I > 2σ(I). The compound contains two different building units,[Pr2(BYBA)6(H2O)4] and [Pr2(BYBA)6(H2O)2]. It is noticeable that [Pr2(BYBA)6(H2O)4] is an isolated binuclear building block,in which the Pr3+ ion centers are both located in an eight-coordinated environment. However,in [Pr2(BYBA)6(H2O)2] the Pr3+ ion centers are located in a nine-coordinated environment and connected by BYBA ligands to form 1D chains.     

Synthesis and Crystal Structure of a Novel 1D Coordination Polymer: [Pr(BYBA)3(H2O)2]·[Pr(BYBA)3(H2O)]

The novel coordination polymer [Pr(BYBA)3(H2O)2]·[Pr(BYBA)3(H2O)] (BYBAH = 2-benzoylbenzoic acid) was yielded by hydrothermal synthesis, determined by single-crystal X-ray diffraction, and characterized by FT-IR and UV-Vis spectra. The crystal crystallizes in the triclinic system, space group P with a = 9.112(3), b = 14.644(5), c = 27.076(11) (A), α = 84.223(3), β = 87.816(4), γ = 88.902(4)o, V = 3592(2) (A)3, C84H60O21Pr2, Mr = 1687.14, Z = 2, F(000) = 1700, Dc = 1.560 g/cm3, μ = 1.419 mm-1, the final R = 0.0485 and wR = 0.1258 for 13035 observed reflections with I＞2((I). The compound contains two different building units, [Pr2(BYBA)6(H2O)4] and [Pr2(BYBA)6(H2O)2]. It is noticeable that [Pr2(BYBA)6(H2O)4] is an isolated binuclear building block, in which the Pr3 ion centers are both located in an eight-coordinated environment. However, in [Pr2(BYBA)6(H2O)2] the Pr3 ion centers are located in a nine-coordinated environment and connected by BYBA ligands to form 1D chains.     

Crystal Structure and Fluorescent Property of a 2D Coordination Polymer： [Eu（PCPA）3（H2O）]n

1 INTRODUCTION The synthesis of organic-inorganic hybrid open framework materials based on transition metals has become widespread over the past decade[1～3]. In contrast to transition-metal complexes, lanthanide complexes are much less studied. Owing to large radii, high coordination numbers, special fluore- scence and magnetic properties of lanthanides, lan- thanide coordination polymers have attracted con- siderable interest[4]. Different ligands, such as the N- and O-donor ligands, h…     

Two Zinc（Ⅱ） Carboxyarylphosphonates with Unusual Polynuclear Zn（Ⅱ） Units：Syntheses and Crystal Structures

[Zn2(PCP)(phen)(H2O)F]n 1 and {[Zn3(MCP)2(phen)2(H2O)]·2.5H2O}n 2(PCP = p-O2C(C6H4)PO33-,MCP = m-O2C(C6H4)PO33- and phen = phenanthroline) were obtained by hydrothermal synthesis and characterized by X-ray single-crystal diffraction.Compound 1 crystallizes in the monoclinic P21/c space group with a = 7.908(2),b = 20.254(3),c = 13.477(2) ,β = 107.76(3)°,V = 2055.7(8) 3,Z = 4,C20H16FN2O6PZn2,Mr = 561.10,Dc = 1.813 g/cm3,μ = 2.463 mm-1,F(000) = 1128,the final R = 0.0340 and wR = 0.0794.Compound 2 crystallizes in the monoclinic P21/n space group with a = 15.629(3),b = 18.141(4),c = 17.723(7) ,β = 121.89(2)°,V = 4267(2) 3,Z = 4,C40H31N4O13.5P2Zn3,Mr = 1041.70,Dc = 1.620 g/cm3,μ = 1.818 mm-1,F(000) = 2108,the final R = 0.0669 and wR = 0.1775.In compound 1,the tetranuclear Zn4 units are linked together by μ4-PCP3- to build 2D(4,4) layers,which are further interconnected through the μ2-bridging fluorion into a 3D framework with 1D phen ligands-filled channels.As for the 3D supramolecular framework of 2,the novel hexanuclear Zn6 units with "chair" conformation are extended by the moieties of μ4-MCP3- ligand to a 2D(4,4) layer on the bc plane,which is viewed as the 2-folded layers in 1.In both compounds,the structures are stabilized by hydrogen bonding interactions and π-π stacking interactions between the phen rings.Additionally,FT-IR spectroscopy and the fluorescent properties are discussed.     

Two copper(II) complexes with 4-benzoylpyridine ligand: synthesis, crystal structure and luminescent properties

Two new copper(II) complexes Cu(NCS)2(4-Bzpy)2 (1) and Cu(NO3)2(4-Bzpy)4 (2) (4-Bzpy=4-benzoylpyridine) have been synthesized and characterized by IR, UV, elemental analysis and X-ray crystallography. Cu(II) atom has a square planar environment for 1 and an distorted octahedral environment for 2, respectively. In solid state there are C-H?π interactions and C-H?S hydrogen bonds between adjacent molecules in complex 1. The molecule of complex 2 is further connected by multiform π-π interactions, C-H?π interactions and C-H?O hydrogen bonds to form a three-dimensional supramolecular structure. The luminescent properties of the complexes 1 and 2 were both investigated in H2O solution and in solid state at room temperature, respectively.     

钴和铁熔体短程序的分子动力学模拟

通过分子动力学模拟研究了金属钴和铁熔体从普通液态到过冷液态普通微观结构的性质.所计算两体分布函数与可获得的实验结果基本一致,从普通液态到过冷液态的局域结构中的原子配位数为11和12的分布几率随着温度的降低而变小,而原子的配位数大于12的分布几率反而增加,角分布函数位于55.有一个明显的峰,位于110°有一个宽展的峰,位于150°有一个肩膀,表明金属钴和铁熔体的微观局域结构要比规则的二十面体团簇的结构复杂得多.我们的模拟结果表明金属熔体中的二十面体短程序随着温度的降低而增加,并在过冷液态中而占优势.     

彰显核心概念的认识功能,促进知识向能力和素养转化——鲁科版高中化学必修新教材第一册第二章的编写思路和使用建议

明确了“物质分类”“氧化还原反应”“电离与离子反应”等概念对物质性质的认识功能,阐述了鲁科版教材通过构建认识模型,基于认识发展布局学习素材,依据学习理解、应用实践、迁移创新构建进阶的评价体系等方式促进核心知识向能力、素养转化的编写思路,并提出了使用建议。     

Synthesis and Crystal Structure of a Novel Zinc Phosphonate Compound： [Zn（phen）（m-OOCC6H4PO3H）]

A novel zinc（H） metal phosphonate compound [Zn（phen）（m-OOCC6H4PO3H）] 1 （phen = phenanthroline） has been synthesized under hydrothermal conditions. Single-crystal X-ray structure analysis reveals that compound 1 belongs to the triclinic system, space group P1 with a = 9.3356（19）, b = 10.203（2）,c = 10.743（2）A,α = 76.3030（70）, β= 69.2317（51）, y = 84.3833（74）°,V = 929.4（3） ,A3, Z = 2, C2OH15N2O5PZn, Mr = 459.68, Dc = 1.643 g/cm^3,μ= 1.444, mm^-1, F（000） = 468, the final R = 0.0330 and wR = 0.0848. In the structure, the central ion Zn（H） is five-coordinated, linking three O atoms with one from carboxyl and the other two from phosphonyl group. The remained two coordinate sites were occupied by two N atoms from one phen molecule to form the asymmetric unit. Then every two adjacent asymmetric units are bridged by the O atoms from phosphonate group and carboxyl to give rise to a 1D chain along the b axis. These chains are constructed by weak π-π stacking interactions and C-H…π interactions to generate a 3D supramolecular framework.     

液态铝基合金微观结构及其性质的分子动力学模拟研究(英文)

利用分子动力学研究了液态铝基合金Al80Fe20和Al80Cu20在800~2200K温度范围内的微观结构和性质的变化.扩散系数的计算结果显示两合金有着不同的动力学行为.温度大约1400K以下液态Al80Cu20的扩散系数随温度的变化比Arrhenius关系所预期的要慢些,所得结果与Brillo研究小组的实验结果基本一致.当液态铝基合金的动力学发生异常变化时,其微观二十面体短程序的含量和作用也发生相应的变化.因此,熔体的奇特动力学行为可能由于其微观局域结构短程序随着温度的变化而异常地改变而引起的.