Highlights DFT calculations at B3LYP level allowed a better reproduction of the experimental geometry.  The scaled and experimental FTIR spectra have been compared.  NBO anlysis provided information on intra-molecular electron delocalization.  MEP surface shows several possibles sites for electrophilic/nucleophilic attack.  Large affinity value confirms strong biological activity of MBZ-N ligand with protein and its possible potential application as a drug.

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