4.7 Article

Molecular structure determination, spectroscopic, quantum computational studies and molecular docking of 4-(E)-[2-(benzylamino)phenylimino) methyl-2]ethoxy phenol

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Summary: Experimental and theoretical investigations were conducted on the molecular structure, electronic and vibrational characteristics of 2-ethoxy-4-(pyridine-2yliminomethyl)-phenol (2E4P2P), including calculations of vibrational frequencies, simulation of vibrational spectra, electronic structure, nonlinear optical behavior, and molecular docking with topoisomerase DNA gyrase enzymes. The findings provide valuable insights into the properties and interactions of the novel compound.

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