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首页> 外文期刊>Polyhedron: The International Journal for Inorganic and Organometallic Chemistry >Interaction of Na(I), Ni(II) and Cu(II) with 2-cyano2-(hydroxyimino) acetic acid: Spectroscopic and theoretical studies
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Interaction of Na(I), Ni(II) and Cu(II) with 2-cyano2-(hydroxyimino) acetic acid: Spectroscopic and theoretical studies

机译:Na(I),Ni(II)和Cu(II)与2-氰基2-(羟基亚氨基)乙酸的相互作用:光谱学和理论研究

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摘要

Sodium(l) salt as well as nickel(II) and copper(II), complexes of 2-cyano-2-(hydroxyimino) acetic acid (1a) have been prepared and characterized by infrared, Raman and EPR spectra. Molecular structures of the compounds in the solid state are proposed. The bidentate la ligand chelates the copper and nickel ions through the oxime nitrogen and the carboxyl oxygen atoms to form a trans bis-complexes. However, two sodium ions are bonded to the deprotonated oximic as well as carboxylic groups. Equilibrium geometries, atomic charges, harmonic vibrational frequencies with potential energy distribution (PED), infrared and Raman intensities are calculated for all compounds studied here by using the hybrid functional of DFT (B3LYP) with 6-311++G(d,p) and LanL2DZ basis sets, for sodium and transition metal ions complexes, respectively. The computed properties are compared to the experimental values. (c) 2005 Elsevier Ltd. All rights reserved.
机译:已制备了2-氰基-2-(羟基亚氨基)乙酸(1a)的钠盐,镍(II)和铜(II)的配合物,并通过红外,拉曼和EPR光谱进行了表征。提出了固态化合物的分子结构。双齿Ia配体通过肟氮和羧基氧原子螯合铜和镍离子,形成反式双络合物。但是,两个钠离子与去质子化的肟基和羧基键合。通过使用DFT(B3LYP)与6-311 ++ G(d,p)的混合函数,计算出此处研究的所有化合物的平衡几何构型,原子电荷,具有势能分布(PED)的谐波振动频率,红外和拉曼强度和LanL2DZ基集,分别用于钠和过渡金属离子配合物。将计算出的特性与实验值进行比较。 (c)2005 Elsevier Ltd.保留所有权利。

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