Prediction of Binding Sites of Zinc Complex Using Experimental and Computational Modeling Approach

Fadhil Lafta; Faliah Hasen Ali; Salah Aldin Jassim

doi:10.23851/mjs.v27i4.25

Authors

Fadhil Lafta Department of Chemistry, College of Science, University of Diyala, Iraq.
Faliah Hasen Ali Ministry of Science and Technology, Materials Research Directorate, Iraq.
Salah Aldin Jassim Department of Chemistry, College of Science, University of Diyala, Iraq.

DOI:

https://doi.org/10.23851/mjs.v27i4.25

Keywords:

Coordination sites, binding, complex, HOMO-LUMO gap, hartreefock.

Abstract

The binding modes of a new zinc complex derived from 3-(5-bromo-2-hydroxybenzylideneamino)-2-(5-bromo-2-hydroxyphenyl)-2,3-dihydroquinazoline-4(1H)-one withdivalent zinc was studied using both experimental and computational chemistry. ¹H NMR, IR, molar ratio and atomic absorption were used to predict the characterization of zinc complex. Hartree–Fock (HF) method was selected to determine the HOMO-LUMO gap of several possibilities of binding sites to describe the more stable structure which reflects the more possible coordination sites of ligand to Zn⁺² ion. Good matching between theoretical and experimental results was found which concluded the tetra dentate behavior of the ligand.

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