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.
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Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.
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Research funding: None declared.
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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).
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Articles in the same Issue
- Frontmatter
- Reviews
- Non-collinear magnetism & multiferroicity: the perovskite case
- Fluorescent styryl chromophores with rigid (pyrazole) donor and rigid (benzothiophenedioxide) acceptor – complete density functional theory (DFT), TDDFT and nonlinear optical study
- Investigating the biological actions of some Schiff bases using density functional theory study
- Traditional uses, biological activities, and phytochemicals of Lecaniodiscus cupanioides: a review
- Protein modeling
- Advancements in cancer chemotherapy
- Synthesis of magnetic ferrogels: a tool-box approach for finely tuned magnetic- and temperature-dependent properties