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青岛科技大学新材料与功能配合物实验室

作品数:15 被引量:36H指数:4
相关作者:王焕香更多>>
相关机构:淮阴师范学院化学化工学院更多>>
发文基金:山东省自然科学基金江苏省高校自然科学研究项目国家自然科学基金更多>>
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15 条 记 录,以下是 1-10
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新型异三聚体超分子的密度泛函计算及其晶体结构、热性能研究被引量:5
2004年
运用密度泛函B3LYP方法 ,在 6 3 1G 水平上设计优化了丁二酮肟与苯甲酸通过四重氢键构筑的异三聚体超分子 .此异三聚体的总能量比三个单体总能量之和低 14 4 0 816kJ/mol,四重氢键的平均键能约为 3 6 0 2 0 4kJ/mol,属中高强度 ;2 98 15K时吉布斯自由能变化ΔGT=-4 1 70kJ/mol ,显示形成三聚体的反应可自发进行 .在此设想指导下 ,实验合成出相关异三聚体 ,并得到了晶体结构 ,与预测的结构极为相似 .热性能分析显示 ,此三聚体不是三个单体的简单叠加 ,而是一个不同于其单体的全新化合物 .理论计算数据与实验结果的一致性 ,证明了理论计算的预见性 .
赵朴素卑凤利杨绪杰汪信陆路德建方方汪庆祥
关键词:超分子密度泛函晶体结构热性能
二(三苯基膦)水杨酸铜(Ⅰ)乙醇溶剂配合物的晶体结构被引量:1
2003年
The crystal and molecular structure of [(PPh3)2Cu(O2CPhOH)]·CH3CH2OH has been determined by X ray crystallography. It crystallizes in the monoclinic system, space group P21/c, with Mr=771.26 (C45H41CuO4P2), a=0.96413(19)nm, b=1.5780(3)nm, c=2.5426(5)nm, β=100.27(3)°, V=3.8065(13)nm3, The title compound consists of discrete copper? bis(triphenylphosphine) salicylate molecules and ethanol solvate. Each Cu is coordinated to two phosphorus atoms of triphenylphosphine ligands and one of carboxylate oxygens in a trigonal planar geometry. In the solid, the intramolecular hydrogen bond and extensive intermolecular interaction connecting (PPh3)2Cu(O2CPhOH) molecules and ethanol solvate form hydrogen bonds network which stabilize the crystal structure. CCDC: 208730.
建方方肖海连孙萍萍
关键词:晶体结构氢键
二(三苯基膦)乙基黄原酸金属配合物的晶体结构和谱学表征(英文)
2003年
The crystal structures of the complexes of [Au(Et XA)(PPh3)2] (1), and [Cu(Et XA)(PPh3)2] (2), have been determined by X ray crystallography. They are isomorphous. The crystal structures are very similar and consist of discrete molecules of [Au(Et XA)(PPh3)2] and [Cu(Et XA)(PPh3)2], respectively. They all display distorted tetrahedral geometry around the central metal atom. In the complexes, the ethylxanthate ions act as bidentate ligands with their S atoms coordinated to metal. Each forms a four member chelate ring. The P atoms from two triphenylphosphine ligands are coordinated to the metal atom. The Au P bond lengths are 0.2295(2)nm and 0.2329(2)nm, and the Au S bond lengths are 0.2620(3)nm and 0.2846(3)nm, respectively. The Cu P and Cu S bond lengths are 0.2254(1)nm, 0.2273(2)nm, and 0.2375(1)nm, 0.2495(2)nm, respectively. Elemental analysis, electronic and IR spectra are in agreement with the structural data. CCDC: 1, 208728; 2, 208903.
建方方李艳肖海连焦奎
关键词:晶体结构谱学表征CU(I)配合物
N,N'-二苄基-苯并咪唑四氯合铜(Ⅱ)化合物的合成、结构和性能研究(英文)
2005年
A novel N,N′-dibenzyl-benzimidazolium tetrachlorocuprate(II) complex, 2, was synthesized and its crystal structure was determined by X-ray diffraction. It crystallizes in monoclinic system, space group P2/c, a=1. 203 9(2) nm, b=0.975 0(2) nm, c=1.878 2(6) nm, β=114.12(2)°, V=2.012 2(8) nm3. Its structure was identified by EA, IR and UV spectra and characterized by elec trochemistry, thermal and magnetic property. The Cu(II) atom of 2- has di storted tetrahedral coordination geometry. In the crystal structure, there are s trong extensive C-H…Cl hydrogen bonds and π-π stacking interactions, which st abilized the crystal structure. CCDC: 221570.
建方方肖海连王焕香赵朴素陆路德
关键词:苯并咪唑苄基化合物EA
丁二酮肟双核铜配合物的合成、结构和性能表征(英文)被引量:6
2003年
The structure of [Cu2(Hdmg)4] (Hdmg=dimethylglyoxime anion) has been determined by X ray crystallography. It is monoclinic, space group P21/n, with Z=2. The lattice parameters: a=0.71601(14)nm; b=1.7044(3)nm; c=1.0126(4)nm; β =113.89(2)° ; Mr=587.52 (C16H28Cu2N8O8); V=1.1299(5)nm3. The copper atom lies in a distorted square pyramidal environment. The four equatorial donors are four nitrogen atoms from bidentate chelate dimethylglyoxime anion ligands. The oxygen atom from the dimethylglyoxime ligand acts as a bridging atom occupying the apical position of the symmetry related copper atom in the dimer structure. The two dimethylglyoximes bridge two copper atoms to form a six member Cu2O2N2 ring, respectively. The thermal gravity (TG) data indicate that the compound [Cu2(Hdmg)4] undergoes two exothermic reactions with loss of the organic ligand to give residue CuO. CCDC: 208729.
建方方孙萍萍肖海连
关键词:晶体结构性能表征
一维链状配位聚合物[Cd(N-MeIM)_2(SCN)_2]_n的结构表征和电化学性能研究(英文)被引量:6
2005年
A novel cadmium(Ⅱ) isothiocyanate complex [Cd(N-MeIM)2(SCN)2]n (N-MeIM=N-methylimidazole) has been prepared and characterized by spectroscopic analysis and crystallographic method. The title compound crystallize in the Triclinic system, space group P1, with lattice parameters a=0.589 50(12) nm, b=0.785 70(16) nm, c=0.882 00(18) nm, α=110.98(3)°, β=106.49(3)°, γ=95.08(3)°, and Z=1. The title compound exhibits an infinite chain structure in which each pair of Cd atoms is bridged by two η-1,3-SCN- groups. The unique Cd atom lies on an inversion centre and the coordination sphere is completed by two N-MeIM N atoms to form a CdS2N4 octahedron. The polymeric chains are further extended into three-dimensional network via π...π stackings interactions between the imidazole rings. The cyclic voltammetry behaviors of the compound on glass carbon electrode showed a typical irreversible process. CCDC: 265283.
刘法谦建方方汪庆祥陆路德杨绪杰汪信
关键词:循环伏安配位聚合物
反式-4,4'-二(邻甲氧基苯乙烯基)联苯化合物的合成、结构及光物理性能被引量:2
2008年
以Wittig-Homer反应合成了反式对称的4,4'-二(邻甲氧基苯乙烯基)联苯化合物,X射线衍射分析测定了化合物的晶体结构.测定了其在不同溶剂中的线性吸收光谱、荧光发射光谱及荧光量子产率.飞秒激光做光源研究了化合物的双光子光物理性能.测试结果表明:该化合物在蓝光波段有较强的荧光发射,化合物具有较高的荧光量子产率和较大的双光子吸收截面,具有双光子诱导蓝光发射光学特性.
建方方孙萍萍李玉峰肖海连
关键词:晶体结构双光子吸收
双核银化合物:六乙烯基硫脲二高氯酸合银的合成和晶体结构(英文)被引量:1
2003年
The crystal and molecular structure of ·(ClO4)2 has been determine d by X-ray crystallography. It crystallizes in the monoclinic, space group P21/ c, with lattice parameters a=0.63270(9)nm, b=2.4264(2)nm, c=1.2128(1)nm, β=92.7 21(9)°, V=1.8597(3)nm3, Z=4, Dc=1.835Mg·m-3, F(000)=1032, μ=1.591mm-1. The molecule is built up of centro-symmetric dimeric entities, in which the four-m embered Ag2S2 ring is planar and the angle of S(3)-Ag(1)-S(3A) is 107.70(2)°f or symmetry requirements. The silver atoms have slightly distorted tetrahedral c oordination environment, and the sulfur atoms of the ETU group occupy four coord ination sites. The two percholate anions in general position balance the charge. In the solid state, the title compound forms three dimensional network structur es through hydrogen bonds. The intermolecular hydrogen bonds and extensive inter molecular interaction connect the 2+ion and two ClO4-anions to cont ribute to the stability of the structure. CCDC: 208731.
建方方孙萍萍肖海连焦奎
关键词:晶体结构
二(1N-苄基-苯并咪唑)二氯合钴配合物的晶体结构、电化学和热稳定性能研究(英文)被引量:2
2004年
The title compound, [CoCl2(C7H5N2CH2Ph)2], has been synthesized and structurally characterized by elemental analysis, IR, UV-Vis spectra, TG-DSC and X-ray crystallography. The coordination geometry of each Co atom is formed, by two N atoms from two benzyl-benzimidazole ligands and by two Cl anions, is of a tetrahedron. The data of EA, IR and UV-vis spectra are in good agreement with the result of crystal structure determination. The thermal gravimetry (TG) data indicate that there are four decomposition steps with five endothermic peaks. The final product of the thermal decomposition is Co. The electrochemical properties of the complex was also studied in H2O/DMF solvent by cyclic voltammetry(CV). CCDC:211442.
建方方肖海连孙萍萍
关键词:钴配合物晶体结构电化学
氯化四硫脲合钯配合物Pd[(NH_2)_2CS]_4Cl_2的晶体结构(英文)被引量:2
2003年
The title compound, Pd4Cl2, has been synthesized and structurally characterized. It crystallizes in orthorhombic, Pna2(1) space group , with Mr=481.79(C4H16Cl2N8PdS4), a=12.943(3), b=8.283(2), c=15.148(3)? , V=1623.9(6)? 3, Z=4. The Pd? ion has an square planar geometry, and is coordinated by four S atom donors from four thiourea molecules. The two Cl- anions found in the apical position balance the charge. In the solid state, the title compound forms three dimensional network structures through hydrogen bonds. The intermolecular hydrogen bonds connect the {Pd4}2+ and chloride ion to contribute to the stability of the structure. CCDC: 193379.
建方方肖海连孙萍萍
关键词:晶体结构钯配合物
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