Molecular structures of 2-arylaminomethyl-1H-benzimidazole: Spectral, electrochemical, DFT and biological studies

作者：Ghani Nour T Abdel; Mansour Ahmed M^*

来源：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , 2012, 91: 272-284.

DOI：10.1016/j.saa.2012.01.080

• Benzimidazole
• NBO
• TD-DFT
• PCM
• Antibacterial

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. OFT 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.

• 出版日期2012-6