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Crystal structure, spectroscopy, and theoretical calculations of two bis(benzimidazolyl)butane derivatives

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Abstract

Two ligands for coordination compounds incorporating benzimidazole moieties, namely 1,1′-butane-1,4-diylbis(5,6-dimethyl-1H-benzimidazole) and 1,1′-butane-1,4-diylbis(1H-benzimidazole), are synthesized and then characterized both experimentally and theoretically. Their structures are studied by single crystal X-ray diffraction, UV-Vis spectroscopy, and FT-IR spectroscopy. The optimized geometries, vibrational frequencies, vertical excitation energies of the two ligands are calculated using the (TD)DFT/B3LYP/TZVP method. The calculated results reproduce the experimental data. Additional bonding information about the coordinated N atoms in the two ligands is obtained by FMO and NBO analysis to investigate the substitute-group effect on the coordination ability. The results confirm that the ligand with electron-donating methyl groups on the benzimidazole moieties has a stronger coordination ability.

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Authors and Affiliations

  1. College of Chemical Engineering, Hebei United University, Tangshan, P. R. China

    G. -Y. Li, J. -S. Hu & G. -H. Cui

  2. College of Physics and Electronical Engeering, Henan Normal University, Xinxiang, P. R. China

    Y. -F. Liu

Authors
  1. G. -Y. Li
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  2. J. -S. Hu
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  3. Y. -F. Liu
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  4. G. -H. Cui
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Correspondence to J. -S. Hu.

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Original Russian Text © 2015 A. G.-Y. Li, J.-S. Hu, Y.-F. Liu, G.-H. Cui.

The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 56, No. 1, pp. 49–58, January–February, 2015.

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Li, G.Y., Hu, J.S., Liu, Y.F. et al. Crystal structure, spectroscopy, and theoretical calculations of two bis(benzimidazolyl)butane derivatives. J Struct Chem 56, 42–51 (2015). https://doi.org/10.1134/S0022476615010072

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  • DOI: https://doi.org/10.1134/S0022476615010072

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