In the present work, structural studies on (1H-benzimidazol-2-ylmethyl)-N-(4-chloro-phenyl)-amine (L(1)) and (1H-benzimidazol-2-ylmethyl)-N-(4-iodo-phenyl)-amine (L(2)) have been done extensively by a variety of physico-chemical techniques. Optimized geometrical structures, harmonic vibrational frequencies, natural bonding orbital (NBO) analysis, and Frontier molecular orbitals (FMO) were obtained by DFT/B3LYP method. TD-DFT calculations help to assign the electronic transitions. The polarizable continuum model (PCM) fails to describe the experimental chemical shift associated with the NH protons as calculated by applying Gauge-invariant atomic orbital (GIAO) method, but a very good correlation between the theoretical and experimental values was achieved by taking into account the specific solute-solvent interactions. DFT calculations showed a good agreement between the theoretical and observed results. These compounds exhibited a high biological activity through the inhibition of the metabolic growth of the investigated bacteria.
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