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Experimental and DFT studies of metal pincer complexes: An insight on structures and bonding

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Abstract Investigation on a catechol-thiosemicarbazone based tridentate NOS chelator and its octahedral pincer complexes with trivalent aluminum, chromium, iron and gallium is presented. The metal-ligands’ coordination amalgamation in all these… Click to show full abstract

Abstract Investigation on a catechol-thiosemicarbazone based tridentate NOS chelator and its octahedral pincer complexes with trivalent aluminum, chromium, iron and gallium is presented. The metal-ligands’ coordination amalgamation in all these complexes resulted in two planar pincer type arrangements with meridional configuration, where each ligand maintains a perpendicular profile retaining its linearity. The bonding, electronic properties and geometries of the ligand and complexes are described. Quantum mechanical studies at DFT level were carried out to explore the structure, reactivity and spectroscopic properties of the compounds. The fluorescence behaviour of the chelator (cattsc) was explored in the presence of a wide range of biorelevant metal ions, which shows a prominent alteration in the emission spectrum in the presence of zinc ion only by registering a significant ten-fold enhancement.

Keywords: studies metal; dft studies; pincer; experimental dft; metal pincer; pincer complexes

Journal Title: Journal of Molecular Structure
Year Published: 2021

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