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Prediction of Binding Sites of Zinc Complex Using Experimental and Computational ModelingApproach

Author: FadhilLafta Faraj
Journal: Al-Mustansiriyah Journal of Science مجلة علوم المستنصرية ISSN: 1814635X Year: 2016 Volume: 27 Issue: 4 Pages: 49-53
Publisher: Al-Mustansyriah University الجامعة المستنصرية


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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