The widespread of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has been posturing
extraordinary dangers globally. Additionally, cervical cancer is also the most predominant threatening
tumor among ladies around the world. The investigation has progressively centered on improving
treatments, such as anti-angiogenic and anti-hepatoma drugs. The conceivable inhibitory action of
α-santonin, which has a good interacting affinity with the active protein sites of human SARS-COV-2
and cervical cancer was screened in this work. The molecular properties such as NBO, MEP,
HOMO-LUMO, Mulliken charge and NMR studies have been performed by the DFT-B3LYP strategy.
Present computational outcomes explain that α-santonin particle can be utilized as a specialist within
the worldwide fight against SARS-CoV-2 and cancer treatment.
The molecular vibrations of 3-methoxy-2,4,5-trifluorobenzoic acid (MFBA) were studied by recording the FTIR and FT-Raman spectra and the vibrational frequencies have been compared with the DFT-B3LYP calculations. The optimized structural characteristics of the molecule have been studied by both calculated and experimental data. NBO analyses and the LUMO-HOMO energy gap of the molecule shows the intramolecular charge transfer interaction. Further, the nonlinear optical properties of MFBA have been investigated from the calculated values of first hyperpolarizability and total dipolemoment. The electrostatic potential and Mulliken charges of MFBA have also been performed.
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