Quantum Computational, Spectroscopy Investigation (FTIR, FT-Raman), HOMO-LUMO and Docking Studies on Selegiline
Year: 2023
Type: article
Abstract: Computational analysis has been a powerful tool in characterizing a compound.With its high precision, accurate results can be obtained for any given compound.Density Functional Theory, a quantum mechanical computational method was used to study vibrational spectra of the title compound.Relative and absolute values of FTIR and FT-Raman were found.Potential energy distribution percentage for each vibrational mode was calculated.The calculated HOMO and LUMO energies were -6.1022 eV and -0.4493 eV, respectively, resulting in a band gap energy of 5.6529 eV, indicating charge transfer within the molecule.UV spectra of the title compound were observed by TD-DFT method.Electron localization function (ELF), Localized orbital locator (LOL), Molecular electrostatic potential (MEP) of the title compound were also obtained.Drug likeness values were analyzed to assess the title compound's potential as an active pharmaceutical component.Biological nature of the compound was observed by molecular docking studies.
Source: Science Academique
Institutions: University of Madras, Madras Christian College
Field: Materials Science
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W7204999105
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