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首页> 外文期刊>Russian Journal of Inorganic Chemistry >DFT B3LYP Calculation of the Spatial Structure of Co(II), Ni(II), and Cu(II) Template Complexes Formed in Ternary Systems Metal(II) Ion-Dithiooxamide-Formaldehyde
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DFT B3LYP Calculation of the Spatial Structure of Co(II), Ni(II), and Cu(II) Template Complexes Formed in Ternary Systems Metal(II) Ion-Dithiooxamide-Formaldehyde

机译:DFT B3LYP计算三元体系中形成的Co(II),Ni(II)和Cu(II)模板配合物的空间结构金属(II)离子-二硫代草酰胺-甲醛

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摘要

The hybrid density functional theory B3LYP method with the 6-31G(d) basis set and the Gaussian 98 program has been used for calculating the geometric parameters of the Mn(II), Co(II), Ni(II), and Cu(II) complexes with NNSS-donor macrocyclic ligands forming in the course of template processes in the M(II)-dithioox-amide-formaldehyde systems. The bond lengths and bond angles in the complexes with the MN_2S_2 metal chelate core are reported. For all M(II) ions, the extra six-membered chelate ring that form as a result of template assembly is rotated through a rather large angle with respect to two five-membered rings and the ring itself is not planar.
机译:具有6-31G(d)基集和高斯98程序的混合密度泛函理论B3LYP方法已用于计算Mn(II),Co(II),Ni(II)和Cu( II)与M(II)-二硫代-酰胺-甲醛系统中的模板过程中形成的NNSS-供体大环配体形成的配合物。报道了与MN_2S_2金属螯合物核的配合物中的键长和键角。对于所有M(II)离子,由于模板组装而形成的额外的六元螯合环相对于两个五元环旋转了相当大的角度,并且该环本身不是平面的。

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