Structural Investigation of Schiff Base Ligand and Dinuclear Copper Complex: Synthesis, Crystal Structure, Computational, and Latent Fingerprint Analysis

Udaya Kumar, A. H. and Mr, Mahesha and Pampa, K. J. and Nanishankar, V. Harohally and Chethan, Krishnamurthy and Keshavayya, Jathi and Akil, Ahmad and Mohammad B., Alshammari and Krishnappagowda, Loknath Neratur (2024) Structural Investigation of Schiff Base Ligand and Dinuclear Copper Complex: Synthesis, Crystal Structure, Computational, and Latent Fingerprint Analysis. ACS Omega, 9. pp. 30109-30119.

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Abstract

The structural studies of the fluorinated Schiff base ligand and its copper complex were synthesized and characterized by Fourier transform infrared, UV-visible, and photoluminescence spectroscopy. Single-crystal X-ray diffraction analysis unveils a dinuclear copper complex arising from double bridging acetate anions to copper ions that are chelated by the tridentate Schiff base ligand Cu(LS). The trigonality index τ5 of 0.080 indicates a distorted square pyramidal coordination geometry for the metal. The SL ligand and complex exhibit intra- and intermolecular interactions, leading to unique supramolecular architectures. The structural changes between the free halogenated Schiff base ligand and upon coordination with the metal were extensively studied by experimental and theoretical approaches. The intra- and intermolecular interactions have been analyzed by Hirshfeld surface and quantum theory of atoms in molecules analysis, and the enrichment ratio highlights the most favored interactions in the formation of molecular packing. The chemical and physical properties, such as the HOMO − LUMO energy gap, chemical reactivity, and electron density topology, are studied using density functional theory studies. In addition, the Schiff base ligand compound is used to study the latent fingerprint analysis.

Item Type:	Article
Uncontrolled Keywords:	Schiff Base Ligand, Dinuclear Copper Complex
Subjects:	500 Natural Sciences and Mathematics > 04 Chemistry and Allied Sciences > 24 Organic Chemistry
Divisions:	Dept. of Biochemistry Plantation Products Spices and Flavour Technology
Depositing User:	Somashekar K S
Date Deposited:	09 Dec 2025 11:26
Last Modified:	09 Dec 2025 11:26
URI:	http://ir.cftri.res.in/id/eprint/20175

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