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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >Spectroscopic and theoretical study of Cu(II), Zn(II), Ni(II), Co(II) and Cd(II) complexes of glyoxilic acid oxime
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Spectroscopic and theoretical study of Cu(II), Zn(II), Ni(II), Co(II) and Cd(II) complexes of glyoxilic acid oxime

机译:乙草酸肟的铜(II),锌(II),镍(II),钴(II)和镉(II)配合物的光谱和理论研究

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The paper presents a detailed experimental and theoretical study of five metal complexes of glyoxilic acid oxime (gaoH(2)), Cu(gaoH)(2)(H2O)(2) (1), Zn(gaoH)(2)(H2O)(2) (2), Co(gaoH)(2)(H2O)(2) (3), Ni(gaoH)(2)(H2O)(2) (4) and [Cd(gaoH)(2)(H2O)(2)]center dot H2O (5). The electronic and vibrational spectra were measured and discussed as to the most sensitive to the M-L binding bands. Two different types of coordination were considered for gaoH(-) ligand: bidentate through the carboxylic oxygen and oxime nitrogen in 1-4 and mixed bidentate and bridging through the COO group in 5. It is shown that the spectral behavior of the v(COO) modes can be used to predict bridging ligand coordination. DFT(B3LYP/6-31++G(d,p)) calculations on model compounds: neutral, anionic and radical forms of gao and Cu(gaoH)(2), have been carried out to correlate geometries, electronic and vibrational structures. The results obtained were used to assist the electronic and vibrational analysis of the complexes studied. The effect of the metal-ligand interactions (electrostatic and covalent) on the geometry structure of the ligand was investigated. (c) 2005 Elsevier B.V. All rights reserved.
机译:本文提供了对草甘膦酸肟(gaoH(2)),Cu(gaoH)(2)(H2O)(2)(1),Zn(gaoH)(2)(H2O)的五种金属配合物的详细实验和理论研究)(2)(2),Co(gaoH)(2)(H2O)(2)(3),Ni(gaoH)(2)(H2O)(2)(4)和[Cd(gaoH)(2) (H2O)(2)]中心点H2O(5)。测量并讨论了对M-L结合带最敏感的电子和振动光谱。对于gaoH(-)配体,考虑了两种不同类型的配位:1-4中通过羧酸氧和肟氮的双齿,在5中通过COO基团混合双齿和桥联。这表明v(COO)的光谱行为)模式可用于预测桥联配体配位。对模型化合物的DFT(B3LYP / 6-31 ++ G(d,p))计算:高和Cu(gaoH)(2)的中性,阴离子和自由基形式已经进行了相关联,从而使几何结构,电子结构和振动结构相互关联。获得的结果可用于辅助研究复合物的电子和振动分析。研究了金属-配体相互作用(静电和共价)对配体几何结构的影响。 (c)2005 Elsevier B.V.保留所有权利。

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