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福建省教育厅资助项目(JB04017)

作品数:2 被引量:4H指数:1
相关作者:陈之荣李俊篯黄长沧李浩宏张文选更多>>
相关机构:福州大学中国科学院福建物质结构研究所更多>>
发文基金:福建省教育厅资助项目更多>>
相关领域:理学更多>>

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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(英文)被引量:1
2006年
The synthesis, structural characterization and theoretical investigation of a novel alkoxo-bridged dinuclear copper(II) compound has been described. The title compound has the formula C22H28Cl2Cu2N8O11. It consists of dinuclear units with bridging methoxo groups. The ligands 2-amino-pyridine and 2-amino-6-hydroxyl-pyridine are linked to each copper via the pyridine N atoms respectively, providing a square planar CuN2O2 unit. The ClO4- anions in the title compound are semi-coordinated to copper ion at the distance of 0.265 83(4) nm (Cu-O(ClO4-). The Cu-Cu distances within the dinuclear units are 0.299 79(9) nm with Cu-O-Cu angles of 102.27(9)°. The structures are stabilized by intramolecular H-bonds between the amino hydrogen atoms and oxygen atoms. Based on crystal data, quantum chemistry calculation on DFT/B3LPY level was used to reveal the electronic structure of the title compound. CCDC: 270807.
李浩宏陈之荣李俊篯李俊篯肖伏贤黄长沧
关键词:量子化学计算
一种新颖有机/无机杂化配位聚合物[(C_7H_(18)N)(Ag_2I_3)]_n的合成、结构及量子化学计算(英文)被引量:3
2005年
A one dimensional coordination polymer, [(C7H18N)(Ag2I3)]n((C7H18N)+=Methyltriethylammonium) has been successfully synthesized and characterized by X-ray single-crystal diffraction method. Structure analysis shows that the compound consists of organic cations(Methyltriethylammonium) and inorganic anion chains (Ag2I3)n-. The inorganic moiety consists of AgI4 tetrahedron, which shares the same edges with adjacent AgI4 tetrahedrons to form one-dimensional infinite double chains along a-axis. There exists weak interaction among Ag…Ag atoms in the crystal. Anion chains are surrounded by Methyltriethylammonium 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 chemistry calculation with DFT on B3LYP level was used to reveal the electronic structure of title compound. CCDC: 254288.
李浩宏陈之荣黄长沧肖光参李俊篯张文选
关键词:碘化银量子化学计算晶体结构银配合物
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