Three mixed-ligands of Cd(II) coordination polymers were unintentionally obtained: {[Cd(µ₃-EDTA)(Him)·Cd(Him)(H₂O)₂]·H₂O}_n (1), {[Cd(µ₄-CDTA)(Hade)·Cd(Hade)₂]}_n (2), and {[Cd(µ₃-EDTA)(H₂O)·Cd(H9heade)(H₂O)]·2H₂O}_n (3), having imidazole (Him), adenine (Hade) or 9-(2-hydroxyethyl)adenine (9heade) as the N-heterocyclic coligands. Compounds 2 and 3 were obtained by working with an excess of corresponding N-heterocyclic coligands. The single-crystal X-ray diffraction structures and thermogravimetric analyses are reported. The chelate moieties in all three compounds exhibit hepta-coordinated Cd centers, whereas the non-chelated Cd center is five-coordinated in 1 and six-coordinated in 2 and 3. Him and Hade take part in the seven-coordinated chelate moieties in 1 and 2, respectively. In contrast, 9heade is unable to replace the aqua ligand of the chelate [Cd (EDTA) (H₂O)] moiety in 3. The thermogravimetric analysis (TGA) behavior of [Cd (H₂EDTA) (H₂O)]·2H₂O in 1 and 3 leads to a residue of CdO, whereas the N-rich compound 2 yields CdO·Cd(NO₃)₂ as a residue. Density functional theory (DFT) calculations along with molecular electrostatic potential (MEP) and quantum theory of atoms-in-molecules computations were performed in adenine (compound 2) and (2-hydroxyethyl)adenine (compound 3) to analyze how the strength of the H-bonding and π-stacking interactions, respectively, are affected by their coordination to the Cd-metal center.

中文翻译：

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新型EDTA或Trans-1,2-Cdta螯合剂和咪唑，腺嘌呤或9-（2-羟乙基）腺嘌呤配位体提供的Cd（II）配位聚合物

意外地获得了三种混合配体的Cd（II）配位聚合物：{[Cd（µ ₃ -EDTA）（Him）·Cd（Him）（H ₂ O）₂ ]·H ₂ O} _n（1），{ [CD（μ ₄ -CDTA）（哈德）·镉（哈德）₂ ]} _ñ（2），和{[CD（μ ₃ -EDTA）（H ₂ O）·镉（H9heade）（H ₂ O）] ·2H ₂ O} _n（3），具有咪唑（Him），腺嘌呤（Hade）或9-（2-羟乙基）腺嘌呤（9heade）作为N-杂环大分子配体。化合物2和3通过与过量的相应的N-杂环大肠菌素一起获得。报告了单晶X射线衍射结构和热重分析。所有这三种化合物的螯合部分均显示出七配位的Cd中心，而非螯合的Cd中心在1中为5坐标，在2和3中为6坐标。他和哈德分别参加了1和2中的七个配位螯合部分。与此相反，9heade是无法更换螯合物[CD（EDTA）（H的AQUA配体₂ O）]部分中3。[Cd（H ₂ EDTA）（H ₂）的热重分析（TGA）行为1和3中的O）]·2H ₂ O导致CdO残留，而富氮化合物2产生CdO·Cd（NO ₃）₂作为残留物。在腺嘌呤（化合物2）和（2-羟乙基）腺嘌呤（化合物3）中进行了密度泛函理论（DFT）的计算以及分子静电势（MEP）和分子中原子的量子理论的计算，以分析其强度。 H键和π堆积相互作用分别受它们与Cd-金属中心的配位影响。