Metal Complexes of 1,4-Bis(2-Hydroxyethyl) Piperazine: Thermodynamic and Theoretical Approach

Shehata, Mohamed R.; Shoukry, Mohamed M.; Mabrouk, Mahmoud A.

doi:10.21608/ejchem.2023.187495.7476

	Metal Complexes of 1,4-Bis(2-Hydroxyethyl) Piperazine: Thermodynamic and Theoretical Approach
Egyptian Journal of Chemistry
Volume 66, Issue 10, October 2023, Page 389-401 PDF (1.82 MB)
Document Type: Original Article
DOI: 10.21608/ejchem.2023.187495.7476
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Authors
Mohamed R. Shehata ¹; Mohamed M. Shoukry ²; Mahmoud A. Mabrouk³
¹Chemistry Department, Faculty of Science, Cairo University
²Department of Chemistry, Faculty of Science, Cairo University, Egypt
³Egyptian Academy for Engineering & Advanced Technology (EAE & AT), Affiliated to Ministry of Military Production
Abstract
In the present study, the acid-base equilibria of 1,4-bis(2-hydroxyethyl)piperazine (BHEB) and the formation equilibria of complexes with the metal ions Cu(II), Ni(II), Co(II) and Zn(II) are investigated using the potentiometric technique. The acid-dissociation constants of BHEP in the protonated form and the formation constants of the complexes are determined using the Miniquad-75 program in the temperature range (15oC - 35oC). The thermodynamic parameters were determined and discussed. The concentration distribution diagrams of the complexes are evaluated. The effect of metal ion properties such as atomic number, ionic radius, electronegativity, and ionization potential are investigated. The complexes were synthesized and characterized by elemental analysis and mass spectra. Density Functional Theory (DFT) calculations have been performed to study the equilibrium geometry of 1,4-bis(2-hydroxyethyl)piperazine and its complexes. The optimization of the structure of the complexes reveals that CuII and CoII complexes have distorted octahedral geometry. NiII complex has a distorted square planar geometry. ZnII complex has a distorted tetrahedral geometry. The calculated total energies, energies of highest occupied molecular orbital (HOMO), energies of lowest unoccupied molecular orbital (LUMO) and dipole moments are reported. The N---N distance for uncoordinated 1,4-bis(2-hydroxyethyl)piperazine is calculated to be 2.870 Å and decreased to 2.588 Å, 2.491 Å, 2.502 Å, 2.479 Å, and 2.552 Å for Cu(II), Co(II), Ni(II) and Zn(II) complexes respectively. Also, bonds connected to N atoms are elongated upon complex formation. The interactions with the receptors as breast cancer oxidoreductase were feasible as evidenced by Docking analysis.
Keywords
1; 4-bis(2-hydroxyethyl)piperazine; metal complexes; speciation study; DFT calculation; docking


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