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Coordination competency of a flexible polyfunctional tripodal framework: an insight on solution thermodynamics and DFT studies

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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.

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  1. Department of Chemistry, National Institute of Technology, Kurukshetra, Haryana, 136119, India

    Shalini Singh & Minati Baral

  2. Department of Chemistry, Sant Longowal Institute of Engineering & Technology, Longowal, 148106, India

    B. K. Kanungo

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  1. Shalini Singh
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Shalini Singh: Experimental work, drafting; Minati Baral: Concept, supervision, and manuscript correction; B K Kanungo: validation and correction.

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Singh, S., Kanungo, B.K. & Baral, M. Coordination competency of a flexible polyfunctional tripodal framework: an insight on solution thermodynamics and DFT studies. J Incl Phenom Macrocycl Chem (2024). https://doi.org/10.1007/s10847-024-01229-1

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