{"title":"Coordination competency of a flexible polyfunctional tripodal framework: an insight on solution thermodynamics and DFT studies","authors":"Shalini Singh, B. K. Kanungo, Minati Baral","doi":"10.1007/s10847-024-01229-1","DOIUrl":null,"url":null,"abstract":"<p>Chelation and solution thermodynamic stability of a tripodal hydroxypyranone-based chelator (tris[(5-hydroxy-4-oxo-pyran-2-yl)methyl]benzene-1,3,5-tricarboxylate), TBHPY, towards biologically relevant divalent metal ions:Cu(II), Fe(II), Ni(II), Co(II) and Zn(II) were studied by potentiometric and spectroscopic methods in 9:1 (H<sub>2</sub>O:DMSO) medium. The metal ions formed ML, MLH<sub>2,</sub> MLH, MLH<sub>-2</sub>, and MLH<sub>-1</sub> type complexes with high formation constants. The ligand was explored for its application as a potential fluorimetric sensor and examined in the presence of various cations. Nearly twofold quenching was observed upon addition of Gd(III) to TBHPY. The experimental, spectroscopic and thermodynamic stability results were validated with the theoretical quantum mechanical calculations using density functional theory (DFT). The geometrical structures, electronic properties,and bonding behavior of the complexes are described in detail.</p>","PeriodicalId":638,"journal":{"name":"Journal of Inclusion Phenomena and Macrocyclic Chemistry","volume":null,"pages":null},"PeriodicalIF":2.3000,"publicationDate":"2024-04-15","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://doi.org/10.1007/s10847-024-01229-1","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}
引用次数: 0
Abstract
Chelation and solution thermodynamic stability of a tripodal hydroxypyranone-based chelator (tris[(5-hydroxy-4-oxo-pyran-2-yl)methyl]benzene-1,3,5-tricarboxylate), TBHPY, towards biologically relevant divalent metal ions:Cu(II), Fe(II), Ni(II), Co(II) and Zn(II) were studied by potentiometric and spectroscopic methods in 9:1 (H2O:DMSO) medium. The metal ions formed ML, MLH2, MLH, MLH-2, and MLH-1 type complexes with high formation constants. The ligand was explored for its application as a potential fluorimetric sensor and examined in the presence of various cations. Nearly twofold quenching was observed upon addition of Gd(III) to TBHPY. The experimental, spectroscopic and thermodynamic stability results were validated with the theoretical quantum mechanical calculations using density functional theory (DFT). The geometrical structures, electronic properties,and bonding behavior of the complexes are described in detail.
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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