{"title":"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","authors":"Sima Dorjani, Zahra Mardani, Keyvan Moeini, Cameron Carpenter-Warren","doi":"10.1007/s10847-022-01136-3","DOIUrl":null,"url":null,"abstract":"<div><p>In this work, a new macrocyclic cadmium complex, [Cd(ACE)I]<sub>2</sub>[CdI<sub>4</sub>] (<b>1</b>); ACE: 1,3,6,10,12,15-hexaazatricyclo[13.3.1.1<sup>6,10</sup>]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 <b>1</b> 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 <b>1</b> by NBO analysis to study of the charge variation of ligand after complexation.</p><h3>Graphical abstract</h3>\n <figure><div><div><div><picture><source><img></source></picture></div></div></div></figure>\n </div>","PeriodicalId":638,"journal":{"name":"Journal of Inclusion Phenomena and Macrocyclic Chemistry","volume":null,"pages":null},"PeriodicalIF":2.3000,"publicationDate":"2022-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Template synthesis of a rare 14-membered macrocyclic complex using cadmium(II) ion as a collector\",\"authors\":\"Sima Dorjani, Zahra Mardani, Keyvan Moeini, Cameron Carpenter-Warren\",\"doi\":\"10.1007/s10847-022-01136-3\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>In this work, a new macrocyclic cadmium complex, [Cd(ACE)I]<sub>2</sub>[CdI<sub>4</sub>] (<b>1</b>); ACE: 1,3,6,10,12,15-hexaazatricyclo[13.3.1.1<sup>6,10</sup>]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 <b>1</b> 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 <b>1</b> by NBO analysis to study of the charge variation of ligand after complexation.</p><h3>Graphical abstract</h3>\\n <figure><div><div><div><picture><source><img></source></picture></div></div></div></figure>\\n </div>\",\"PeriodicalId\":638,\"journal\":{\"name\":\"Journal of Inclusion Phenomena and Macrocyclic Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.3000,\"publicationDate\":\"2022-03-22\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Inclusion Phenomena and Macrocyclic Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s10847-022-01136-3\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"Agricultural and Biological Sciences\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Inclusion Phenomena and Macrocyclic Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s10847-022-01136-3","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"Agricultural and Biological Sciences","Score":null,"Total":0}
Template synthesis of a rare 14-membered macrocyclic complex using cadmium(II) ion as a collector
In this work, a new macrocyclic cadmium complex, [Cd(ACE)I]2[CdI4] (1); ACE: 1,3,6,10,12,15-hexaazatricyclo[13.3.1.16,10]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.
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.
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