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Chinese Journal of Structural Chemistry 2006年第12期25卷 1481-1486页

作者：赵振乾陈文通刘玺蔡丽珍郭国聪黄锦顺 State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter The Chinese Academy of Sciences

Two new bimetallic cyano-bridged complexes [Ce（DMSO）4（H2O）3Fe（CN）6]·H2O 1 and [La（DMSO）4（H20）3Co（CN）6].H20 2 have been prepared by the ball milling reaction method and structurally characterized by X-ray single-crystal structure analyses. Crystallographic data for 1： C14H32CeFeN6O8S4, Mr= 736.67, monoclinic, space group P2 1/n, a = 14.952（1）, b = 13.7276（9）, c = 15.392（1） A, β= 108.288（1）°, V = 2999.6（4） A3, Z = 4, Dc= 1.631 g/cm^3, g = 2.304 mm^-1, F（000） = 1480, R = 0.0593 and wR = 0.1611; and those for 2： C14H32CoLaN6O8S4, Mr=738.54, monoclinic, space group P21/n, a = 14.945（3）, b = 13.731（3）, c = 15.300（3） A, β= 107.806（1）°, V= 2989.3（11） A^3, Z= 4, Dc = 1.641 g/cm^3, μ = 2.288 mm^-1, F（000） = 1480, R = 0.0383 and wR = 0.1132. In both complexes the lanthanide ion is eight-coordinated in a square antiprism arrangement, and the Fe（Ⅲ） or Co（Ⅲ） ion in a nearly regular octahedral environment The [LnM（CN）6（DMSO）4（H2O）3]·H2O （Ln = Ce and M = Fe for 1; Ln = La and M = Co for 2） species are held together via hydrogen bonds by coordinated water molecules, lattice water molecules and nitrogen atoms of cyanide groups to form a three-dimensional framework.

关键词： crystal structure eyano-bridged bimetallic complex hydrogen bond lanthanide complex

Reaction of Mo(CO)_6 with Alkoxide: Synthesis and structure of the Mo(0)-OR Complex [Et_4N]_3[Mo_2(CO)_6(μ-OC_6H_4OCH_2C_6H_5)_3]

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Chinese Journal of Structural Chemistry 2007年第4期26卷 401-408页

作者：庄伯涛魏强何玲洁周张锋吴克琛 State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter The Chinese Academy of Sciences

The reaction of molybdenum hexacarbonyl with C6H5CH2OC6H4ONa and Et4NBr in CH3CN at 60 ℃ afforded the di-nuclear Mo（0） compound [Et4N]3[Mo2（CO）6（μ-OC6H4OCH2C6H5）3] 1. 1 crystallizes in monoclinic, space group P21/c with a = 15.359（2）, b = 18.378（3）, c = 24.952（2） A, β = 102.268（4）°, V = 6882.3（1 6） A^3, Mr = 1348.34, Z = 4, Dc = 1.301 g/cm^3, F（000） = 2832 and μ= 0.424 mm^-1 The final R = 0.0606 and wR = 0.1552 for 9396 observed reflections （I 〉 2σ（I））. I contains a [Mo2O3]^3 core in triangular bi-pyralnidal configuration and each Mo atom adopts a distorted octahedral geometry with three carbon atoms from carbonyls and three ,μ-O atoms from C6H5CH2OC6H4O^- bridging ligands. The Mo…Mo distance is 3.30（8） A, indicating no metalmetal bonding. A formation pathway via forming a di-molybdenum（0） di-bridging OR compound [Mo2（μ-OR）2（CO）8]2 has been figured out and the reaction of Mo（CO）6 with alkoxide has also been discussed.

关键词： Mo(O)-OR compounds triangular bi-pyramidal core,synthesis and structure formation pathway

Syntheses and structures of Two Copper Compounds Supported by Octamolybdate

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Chinese Journal of Structural Chemistry 2006年第12期25卷 1465-1470页

作者：陈淑妹卢灿忠陈丽娟蒙泽榕赵振国 State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter The Chinese Academy of Sciences

[{Cu（phen）（DMF）2}2（β-Mo8O26）] 1 （C36H44Cu2Mo8N8O30, Mr = 1963.39, phen =- 1,10-phenanthroline） and [Cu（phen）2]2[{Cu（phen）}2Mo8O26] 2 （C72H48Cu4Mo8N12O26, Mr = 2518.90） have been synthesized from （Bu4N）2[Mo6O19], Cu（NO3）2·3H2O and phen using solution method and under solvothermal condition, respectively. Both compounds 1 and 2 are structurally characterized by elemental analyses, IR and single-crystal X-ray diffraction. Compound 1 crystallizes in the monoclinic system, space group P21/n, with a = 16.3347（13）, b = 9.861（1）, c = 17.2827（14） A, β=99.099（4）°, V= 2748.8（3） A3, Z = 2, Dc= 2.372 g/cm^3, F（000） =1900 and μ= 2.614 mm^-1. X-ray diffraction analysis reveals that compound 1 consists of discrete {[Cu（phen）（DMF）2]2（β-Mo8O26）} clusters constructed from β-[Mo8O26]^4- subunits covalently bound to two [Cu（phen）（DMF）2]^2- coordination groups. Compound 2 crystallizes in the monoclinic system, space group C2/c, with a = 33.1401（9）, b = 16.4508（5）, c = 16.2622（4） A, β= 119.2460（10）°, V = 7735.7（4） A3, Z = 4, Dc = 2.163 g/cm^3, F（000） = 4896 and μ= 2.413mm^-1. X-ray diffraction analysis reveals that compound 2 consists of a centrosymmetric β-octamolybdate-supported complex anion [ {Cu（phen）}2Mo8O26] and two bis-phenanthroline Cu（I） cations.

关键词： β-octamolybdate crystal structure copper complex

Syntheses and structure Determination of Two Copper Compounds with 4,4'-Sulfonyldibenzoilate Ligands

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Chinese Journal of Structural Chemistry 2008年第9期27卷 1079-1084页

作者：连芬燕袁大强吴明燕江飞龙洪茂椿 State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of MatterThe Chinese Academy of Sciences

The two title compounds [Cu（sdba）（py）2（H2O）]n·2n（py） 1 and [Cu（sdba）（phen）（H2O）]n 2 （H2sdba = 4,4′-sulfonyldibenzoic acid, py = pyridine, phen = 1,10-phenanthroline） have been synthesized and characterized by single-crystal structure determination, IR and TG analyses. Compound 1 crystallizes in orthorhombic, space group Pbcm with a = 5.9833（12）, b = 22.333（5）, c = 24.571（5）A, V = 3283.3（12） A^3, Z = 4, C34H30N4OTSCu, Mr = 702.22, Dc = 1.388 g/cm^3, F（000） = 1396,μ（MoKa） = 0.780 mm^-1, the final R = 0.0599 and wR = 0.1767 for 3416 observed reflections with I 〉 2σ（I）. Compound 2 crystallizes in monoclinic, space group C2/c with a = 22.9549（4）, b = 12.2443（3）, c = 17.8687（4）A, β = 110.873（1）°, V = 4692.69（18）A^3, Z = 8, C26H18N2O7SCu, Mr = 566.02, Dc = 1.602 g/cm^3, F（000） = 2312,μ（MoKa） = 1.078 mm^-1, the final R =0.0697 and wR = 0.1330 for 3452 observed reflections with I 〉 2σ（I）. In both structures, the Cu^Ⅱ metal centers adopt five-coordination in slightly distorted tetragonal pyramidal geometries, while the second N-donor ligands bond or chelate to Cun ions as the terminal moiety. The weak interactions extend the two structures into high-dimensional supramolecular coordination-polymers.

关键词： 4,4′-sulfonyldibenzoie acid copper syntheses crystal structure

Theoretical Studies on the First Hyperpolarizabilities of One-dimensional Donor-bridge-acceptor Chromophores

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Chinese Journal of Structural Chemistry 2008年第7期27卷 724-732页

作者：廖荣宝刘彩萍洒荣建李福君和建刚吴克琛 State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of MatterThe Chinese Academy of Sciences

The ground-state dipole moments and second-order nonlinear optical （NLO） properties of a series of one-dimensional （1D） chromophores with donor-bridge-acceptor （D-B-A） structures have been investigated by using the second-order MФller-Plesset （MP2） and density functional theory （DFT） methods with the basis set of 6-31＋G（d）. According to the calculated results, the relationship between the molecular static first hyperpolarizability （βμ） and the directions of electron transition has been summarized. In terms of the sign of βμ, these 1D organic chromophores were classified into two categories： type Ⅰ with negative βμ and type Ⅱ bearing positive βμ. The analyses show that the remarkable difference of the first hyperpolarizabilities between Ⅰ and Ⅱ chromophores is associated mainly with the electrostatic interaction between terminal groups and the transport electrons in excited states. Moreover, different from the popular viewpoint, the obtained results also show that most of this series of 1D D-B-A molecules are more charge-separated in the ground states than in the excited states. As a whole, this theoretical investigation, to some extent, can be considered as a useful reference in designing the NLO chromophores with large first hyperpolarizabilities.

关键词： one-dimensional donor-bridge-acceptor chromophores ground-state dipole moment static first hyperpolarizability electrostatic interaction

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pH-Dependent Assembly of Hybrid Materials Based on Molybdates and Copper/imidazole Complexes

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Chinese Journal of Structural Chemistry 2008年第9期27卷 1109-1118页

作者：吴小园卢灿忠赵振国陈善慈匡小飞谢奕明 State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of MatterThe Chinese Academy of Sciences

Three novel inorganic-organic hybrid materials, [Cu（imi）2（H2O）（MoO4）]n 1, [Cuz（imi）3（MoO4）E]***2O 2 and [Cu3（imi）2（OH）2（MoO4）2]n 3 （imi = imidazole）, were synthesized and characterized by X-ray single-crystal structure determination. 1 crystallizes in orthorhombic, space group Pca21 with a = 13.382（4）, b = 8.527（2）, c = 9.622（3）A, V = 1098.0（5） A^3 Z = 4, C6H10CuMoN4O5, Mr = 377.66, Dc = 2.285 g/cm^3, F（000） = 740,μ（MoKa） = 3.095 mm^-1, the final R = 0.0256 and wR = 0.0722 for 1896 observed reflections with I 〉 2σ（I）. 2 crystallizes in monoclinic, space group P2t/c with a= 11.170（2）, b = 7.8244（15）, c = 22.631（4）A, β = 115.790（7）°, V = 1780.9（6）A^3 Z = 4, C9H14Cu2Mo2N6O9, Mr = 669.24, Dc= 2.496 g/cm^3, F（000）=1295,μ（MoKa） = 3.792 mm^-1, the final R = 0.0225 and wR = 0.0615 for 3838 observed reflections with I 〉 2σ（I）. 3 crystallizes in monoclinic, space group P21/c with a = 5.5599（19）, b = 23.771（8）, c = 7.3044（18）A , β = 129.356（16）°, V = 746.5（4）A^3, Z = 2, C6H10Cu3Mo2N4O10, Mr = 680.71, Dc = 3.029 g/cm^3, F（000） = 650,μ（MoKa） = 5.900 mm^-1, the final R = 0.0215 and wR = 0.0524 for 1620 observed reflections with I 〉 2σ（I）.

关键词： hybrid materials polyoxometalate pH-dependent imidazole

H_2O_2-Promoted Size Growth of Sulfated TiO_2 Nanocrystals

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Chinese Journal of Structural Chemistry 2008年第5期27卷 622-628页

作者：闫友军邱晓清王辉李莉萍李广社 State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter The Chinese Academy of Sciences

Anatase nanoparticles modified by sulfate groups were synthesized using hydrothermal method. The particles were controlled to large sizes by simply adjusting the amount of H2O2, in which HOO^- ions replaced the surface sulfate groups and reduced the steric effect to promote the grain growth. The size-induced microstructural changes of the as-prepared nanoparticles were characterized using powder XRD, FT-IR, TG. and UV-vis analyses. The sulfate groups existed on anatase surface in unidentate and bidentate coordination forms. With the particle size reduction, bandgap energies of the as-prepared anatase nanoparticles decreased, and the desorption temperature of sulfate groups shifted towards lower temperatures.

关键词： hydrothermal synthesis nucleophilie substitution particle growth microstructure

Theoretical Investigation of Nonlinear Optical Properties of Organicand Transition Metal Hybrid Azobenzene Dendrimers

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Chinese Journal of Structural Chemistry 2008年第1期27卷 25-34页

作者：刘彩萍刘萍吴克琛 State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter The Chinese Academy of Sciences

In this work, we report a theoretical exploration of the responses of organic azobenzene dendrimers. The polarizabilities, the first and second hyperpolarizabilities of the azobenzene monomers （GO）, and the first, second and third generation （G1, G2 and G3, respectively） are investigated by semi-empirical methods. The calculated results show that the nonlinear optical （NLO） properties of these organic dendrimers are mainly determined by the azobenzene chromospheres. Additionally, the values oft and y increase almost in proportion to the number of chromophores. On the other hand, two types of transition metal hybrid azobenzene dendrimers （core-hybrid and branch-end hybrid according to the sites combined with transition metals） are simulated and discussed in detail in the framework of time-dependent density functional theory （TDDFT）. The calculated results reveal that the NLO responses of these metal dendrimers distinctly varied as a result of altering the charge transfer transition scale and the excitation energies.

关键词： azobenzene dendrimer hyperpolarizabilities transition metal hybrid ZINDO,TDDFT NLO charge transfer excitation energy

Growth and Characteristics of Nd^(3+):GdAl_3(BO_3)_4 Crystal

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Chinese Journal of Structural Chemistry 2003年第2期22卷 169-173页

作者： TU Chao-Yang② ZHU Zhao-Jie LI Jian-Fu WU Bai-Chang (Fujian institute of research on the structure of matter, The Chinese Academy of Sciences, Fuzhou, Fujian 350002, China) BRENIER Alain (Laboratoire de Physico-Chimie des Mat閞iaux Luminescents, Universit?Claude Bernard-Lyon1,UMR CNRS 5620, France) Fujian institute of research on the structure of matter The Chinese Academy of Sciences Fuzhou Fujian 350002 China

Nd3+:GdAl3(BO3)4 (NGAB) crystal with the size of 30 mm was grown from the solvent system of K2O-Gd2O3-MoO3-B2O3 by combining accelerated seed rotation technology with medium seeded solution growth (MSSG) method, and its crystal structure has been determined by X-ray powder diffraction. It crystallizes in the trigonal system, space group R32 with a = 9.2734(2), c = 7.2438(1) ? V = 538 ?, Z = 3 and Dc = 4.379 g/cm3. The absorption and emission spectra of NGAB in the function of s and polarizations at room temperature have been measured. UV generation tuneable in 378～382 nm, green (531 nm) generation and blue generation tuneable in 436～443 nm as well as red (669 nm) generation by self-frequency changing were obtained with the output of 105, 119.5, 445 and 19 mJ/pulse, respectively, when the crystal was pumped by a dye laser.

关键词： flux crystal growth Nd3+:GdAl3(BO3)4 crystal self-frequency changing laser

Synthesis and Characterization of a Cobalt Complex with Maleate and Pyridine

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Chinese Journal of Structural Chemistry 2004年第3期23卷 270-274页

作者：陈云刘平王艰刘庆燕程文旦 Fujian institute of research on the structure of matter The Chinese Academy of Sciences Fuzhou Fujian 350002 China

A new polymeric cobalt complex [Co(-male)(py)(H2O)]n (male = maleate; py = pyridine) 1 was prepared by cobalt chloride hexahydrate with disodium maleate and pyridine in an alcohol-aqueous solution. Single-crystal X-ray analysis has revealed that 1 crystallizes in the orthor- hombic system, space group Pnma with a = 18.001(1), b = 7.6001(6), c = 7.4731(6) ? V = 1022.4(1) 3, Z = 4, C9H9CoNO5, Mr = 270.10, Dc = 1.755 g/cm3, F(000) = 548, m(MoK? = 1.683 mm-1, S = 1.002, the final R = 0.0280 and wR = 0.0746 for 883 observed reflections with I > 2s(I). The structure analysis shows an approximate octahedral coordination environment of metal center. The Co(II) ions are bridged by maleic anions in a rare tetradentate coordination fashion with a syn-anti coplanar con- formation of the carboxyl group, forming a two-dimensional corrugated 2-D structure which is further attached into a three-dimensional framework via non-classical CH…O interactions between adjacent layers.

关键词： polymeric complex synthesis crystal structure maleate cobalt(II)