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Antimicrobial activity and density functional calculations of a supramolecular manganese complex

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Abstract

The density functional theory calculations on the manganese complex ([Mn(8-OHQ)3] · CH3OH, 8-OHQ = 8-hydroxyquinoline) is made and its stabilization, molecular orbital composition, orbital energies, and NBO charge distribution have been investigated. The crystal structure of the complex closely resembles the optimized structure. In vitro activities against some antimicrobials (Escherichia coli, Staphylococcus aureus, Pseudomonas aeruginosa, and Bacillus subtilis) are determined. The antimicrobial activities present a positive correlation between the concentrations and bioactivities of the complex. The relationship between bioactivities and molecular orbitals (HOMO and LUMO orbitals) of the complex is also discussed.

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Authors and Affiliations

  1. Institute of Molecule and Crystal Engineering, College of Chemistry and Chemical Engineering, Henan University, Kaifeng city, P.R. China

    C. Y. Shao, L. R. Yang, Z. W. Bu, T. G. Ren & R. J. Tao

  2. College of Chemistry and Chemical Engineering, Ocean University of China, Qingdao city, P.R. China

    C. F. Bi & S. W. Xia

  3. The Second Middle School of Xihe County, Gansu, P.R. China

    H. T. Lu

Authors
  1. C. Y. Shao
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  2. L. R. Yang
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  3. S. Song
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  4. C. F. Bi
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  5. S. W. Xia
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  6. H. T. Lu
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  7. Z. W. Bu
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  8. T. G. Ren
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  9. R. J. Tao
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Corresponding author

Correspondence to L. R. Yang.

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Shao, C.Y., Yang, L.R., Song, S. et al. Antimicrobial activity and density functional calculations of a supramolecular manganese complex. Russ J Coord Chem 36, 129–136 (2010). https://doi.org/10.1134/S1070328410020089

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  • DOI: https://doi.org/10.1134/S1070328410020089

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