Experimental spectra, electronic energies (liquid and gaseous phases) quantum computational strategies and potential biological activity studies of (1E, 4E)-1, 5-bis (4-methoxyphenyl) penta-1,4-dien-3-one: An antiviral agent

In this work, molecular structure, electronic solvation, and wave functional studies are investigated. Spectroscopic FT-IR and FT-Raman spectra of (1E, 4E)-1,5-bis(4-methoxyphenyl) penta-1,4-dien-3-one (MPPD) compound are investigated, analyzed experimentally and by using DFT tools (Gaussian 09). The geometrical structure was optimized and the vibrational wavenumbers of the MPPD compound are calculated and compared with experimental results. Electron depletion regions are identified from wave functional study (ELF). Charge transfer properties are explored from UV-Vis spectral analysis using DMSO solvent. The nucleophilic sites are identified from MEP and Fukui functions analysis. Electronic band gap energies are computed with different solvent molecules. The dipole moment parameter is computed to explain the NLO behavior of the MPPD compound. Intramolecular interactions are explained by the NBO method. A molecular docking study is performed with a viral protein. (C) 2022 Elsevier B.V. All rights reserved.

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In this work, the molecular structure, electronic solvation, and wave functional studies are investigated. FT-IR and FT-Raman spectra of the MPPD compound were analyzed experimentally and using DFT tools. The vibrational wavenumbers, electronic properties, charge transfer properties, and NLO behavior were studied. Molecular docking with a viral protein was also performed.