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Investigating the biological actions of some Schiff bases using density functional theory study

  • Tunde L. Yusuf ORCID logo EMAIL logo , Eric O. Akintemi , Sulaimon Olagboye and Gideon F. Tolufashe ORCID logo
Published/Copyright: March 23, 2021
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Abstract

Schiff base ligands have wide varieties of application in several fields. One of which is the biological actions they possess such as anti-fungal, anti-bacterial, anti-malarial, and anti-viral characteristics. In this study, some synthesized phenylimino-based Schiff bases were investigated using density functional theory (DFT) to unravel their biological descriptors. The gas-phase quantum chemical calculation was done on the Schiff base 3-((E)-(phenylimino)methyl)benzene-1,2-diol and other synthesized analogues to evaluate their reactivity and stability properties including the substituent effect on the basic molecule. The Coulomb-attenuating method (CAM-B3LYP) functional was employed for the theoretical calculations. The Nuclear Magnetic Resonance (NMR), Fourier Transform-Infrared (FT-IR), Ultraviolet/visible spectroscopies calculated agrees with the experimental values. The obtained charge transfer and electronic features provide useful information regarding the active sites for biological application in the compounds.


Corresponding author: Tunde L. Yusuf, Department of Chemistry, Ekiti State University, Ado-Ekiti, Nigeria; and Department of Chemical Science, University of Johannesburg, Johannesburg, South Africa, E-mail:

  1. Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: None declared.

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Supplementary Material

The online version of this article offers supplementary material (https://doi.org/10.1515/PSR-2019-0131).


Received: 2020-08-17
Accepted: 2021-01-20
Published Online: 2021-03-23

© 2021 Walter de Gruyter GmbH, Berlin/Boston

Downloaded on 12.9.2025 from https://www.degruyterbrill.com/document/doi/10.1515/psr-2019-0131/pdf
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