Prediction of Binding Sites of Zinc Complex Using Experimental and Computational ModelingApproach
Keywords:Coordination sites, binding, complex, HOMO-LUMO gap, hartreefock.
AbstractThe 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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