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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Amino-ether macrocycle that forms Cu-II templated threaded heteroleptic complexes: a detailed selectivity, structural and theoretical investigations
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Amino-ether macrocycle that forms Cu-II templated threaded heteroleptic complexes: a detailed selectivity, structural and theoretical investigations

机译：形成Cu-II模板化螺纹杂配体的氨基醚大环化合物：详细的选择性，结构和理论研究

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摘要

A new oxy(ether)tris(amine) macrocycle, MC has been synthesized for Cu-II complex formation within the cavity of the macrocyclic wheel in endotopic fashion. This complex is further reacted with the bidentate chelating ligands, 1,10-phenanthroline (L1), 2,2'-bipyridyl (L2), 4,4'-dimethyl-2,2'-bipyridyl (L3) and 5,5'-dimethyl-2,2'-bipyridyl (L4) to achieve the pseudorotaxanes PRT1-PRT4, respectively. These bis-hetero-leptic complexes were characterized by the electrospray ionization mass spectrometry (ESI-MS), UV/Vis, EPR spectroscopy and Single-crystal X-ray structural analysis. Binding constants of the heteroleptic complexes were found in the range of 1.16 x 10(2) to 1.55 x 10(3) M-1 in acetonitrile. Further, the double level selectivity studies of MC using different metal ions [Co-II, Ni-II, Cu-II, Zn-II] and a number of simple bidentate chelating ligands shows the selective formation of PRT1 that justifies the self-sorting nature of the system. Further, substitution of axles from pseudorotaxanes PRT2-PRT4 could also be achieved by L1 with nearly 100% efficiency. To corroborate the experimental studies (comparison with the crystal geometry, importance of the pi-pi stacking, etc.) the geometries of the pseudorotaxanes were optimized using DFT (B3LYP) in the gas phase.
机译：已经合成了新的氧（醚）三（胺）大环MC，用于以内位方式在大环轮腔内形成Cu-II配合物。该配合物进一步与双齿螯合配体，1,10-菲咯啉（L1），2,2'-联吡啶（L2），4,4'-二甲基-2,2'-联吡啶（L3）和5,5反应'-二甲基-2,2'-联吡啶基（L4）分别获得假轮烷PRT1-PRT4。通过电喷雾电离质谱（ESI-MS），UV / Vis，EPR光谱和单晶X射线结构分析对这些双杂配体进行了表征。发现在乙腈中，杂配物复合物的结合常数在1.16 x 10（2）至1.55 x 10（3）M-1的范围内。此外，使用不同的金属离子[Co-II，Ni-II，Cu-II，Zn-II]和许多简单的双齿螯合配体对MC进行的双级选择性研究表明，PRT1的选择性形成证明了自分选的合理性。系统的性质。此外，L1还可以用伪轮烷PRT2-PRT4替代车轴，效率接近100％。为了证实实验研究（与晶体几何形状，pi-pi堆叠的重要性等比较），在气相中使用DFT（B3LYP）优化了伪轮烷的几何形状。

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