V. Rosi, S. Munusamy, P. Karunakaran, K. Rajesh, T. Bavani, Tahani Mazyad Almutairi
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Effect of Solvent on Donor and Acceptor Schiff Base of (E)-5-(diethylamino)-2-(4-nitrophenyl)methyl Phenol: Photophysical, Theoretical, Molecular Docking Studies, and Biological Applications
The photophysical properties of the donor N,N-diethylamino (-NEt2) and acceptor nitro (-NO2) group substituted salicylideneaniline derivative (E)-5-(diethylamino)-2-(4-nitrophenyl)methylphenol (DSAN), were investigated using steady-state and time-resolved fluorescence spectroscopy. Different solvents showed intramolecular charge transfer (ICT) and excited-state intramolecular proton transfer (ESIPT) states. The pH effect on DSAN revealed enol, ICT, ESIPT states, and anionic forms. Solute–solvent interactions, like hydrogen bonding, influenced longer wavelength emissions in high-polarity solvents, indicating the ICT state. DFT studies optimized the DSAN molecule in various solvents, and electrostatic potential analysis identified electrophilic and nucleophilic areas and the HOMO–LUMO band energy gap was around 3.0 eV. Also the molecular docking studies showed DSAN's hydrophobic and hydrogen bond interactions with thymidylate synthase (TS). Biological studies indicated DSAN has minimal antioxidant and antimicrobial activity.
期刊介绍：
Journal of Inorganic and Organometallic Polymers and Materials [JIOP or JIOPM] is a comprehensive resource for reports on the latest theoretical and experimental research. This bimonthly journal encompasses a broad range of synthetic and natural substances which contain main group, transition, and inner transition elements. The publication includes fully peer-reviewed original papers and shorter communications, as well as topical review papers that address the synthesis, characterization, evaluation, and phenomena of inorganic and organometallic polymers, materials, and supramolecular systems.
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