Template synthesis of a rare 14-membered macrocyclic complex using cadmium(II) ion as a collector

IF 2.3 4区化学 Q2 Agricultural and Biological Sciences

Journal of Inclusion Phenomena and Macrocyclic Chemistry Pub Date : 2022-03-22 DOI:10.1007/s10847-022-01136-3

Sima Dorjani, Zahra Mardani, Keyvan Moeini, Cameron Carpenter-Warren

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引用次数: 0

Abstract

In this work, a new macrocyclic cadmium complex, [Cd(ACE)I]₂[CdI₄] (1); ACE: 1,3,6,10,12,15-hexaazatricyclo[13.3.1.1^6,10]eicosane, was prepared by template method and characterized by elemental analysis, FT-IR spectroscopy and single-crystal X-ray diffraction. Structural analysis of the complex 1 revealed an ionic complex containing two cadmium atoms with tetrahedral (in anionic portion) and square-pyramidal (in cationic portion) geometries. Using the DFT calculations, thermodynamic stability of the first-row and group 12 metal complexes containing ACE ligand was investigated and then validated by comparing with the CSD analogues. Charge distribution pattern of ACE ligand was compared with cationic unit of 1 by NBO analysis to study of the charge variation of ligand after complexation.

Graphical abstract

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以镉(II)离子为捕收剂的模板合成一种罕见的14元大环配合物

本文研究了一种新的大环镉配合物[Cd(ACE)I]2[CdI4] (1);采用模板法制备了ACE: 1,3,6,10,12,15-六氮杂环[13.3.1.16,10]二十烷，并用元素分析、FT-IR光谱和单晶x射线衍射对其进行了表征。对配合物1的结构分析表明，该离子配合物含有两个镉原子，具有四面体(阴离子部分)和方锥体(阳离子部分)的几何形状。通过DFT计算，研究了含ACE配体的第一行和第12族金属配合物的热力学稳定性，并与CSD类似物进行了比较。通过NBO分析，将ACE配体的电荷分布模式与阳离子单位1进行比较，研究配体络合后的电荷变化。图形抽象

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Inclusion Phenomena and Macrocyclic Chemistry 化学-化学综合

CiteScore

3.30

自引率

8.70%

发文量

审稿时长

3-8 weeks

期刊介绍： The Journal of Inclusion Phenomena and Macrocyclic Chemistry is the premier interdisciplinary publication reporting on original research into all aspects of host-guest systems. Examples of specific areas of interest are: the preparation and characterization of new hosts and new host-guest systems, especially those involving macrocyclic ligands; crystallographic, spectroscopic, thermodynamic and theoretical studies; applications in chromatography and inclusion polymerization; enzyme modelling; molecular recognition and catalysis by inclusion compounds; intercalates in biological and non-biological systems, cyclodextrin complexes and their applications in the agriculture, flavoring, food and pharmaceutical industries; synthesis, characterization and applications of zeolites. The journal publishes primarily reports of original research and preliminary communications, provided the latter represent a significant advance in the understanding of inclusion science. Critical reviews dealing with recent advances in the field are a periodic feature of the journal.