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Molecular structures of 2-arylaminomethyl-1H-benzimidazole: Spectral, electrochemical, DFT and biological studies
- Source :
-
Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy . Jun2012, Vol. 91, p272-284. 13p. - Publication Year :
- 2012
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Abstract
- Abstract: In the present work, structural studies on (1H-benzimidazol-2-ylmethyl)-N-(4-chloro-phenyl)-amine (L1) and (1H-benzimidazol-2-ylmethyl)-N-(4-iodo-phenyl)-amine (L2) 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. [Copyright &y& Elsevier]
Details
- Language :
- English
- ISSN :
- 13861425
- Volume :
- 91
- Database :
- Academic Search Index
- Journal :
- Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy
- Publication Type :
- Academic Journal
- Accession number :
- 73834097
- Full Text :
- https://doi.org/10.1016/j.saa.2012.01.080