https://doi.org/10.1140/epjd/s10053-022-00577-2
Regular Article – Molecular Physics and Chemical Physics
Density functional studies of probucol excited states and spectral properties
School of Physics, Guizhou University, 550025, Guiyang, China
Received:
13
August
2022
Accepted:
7
December
2022
Published online:
12
January
2023
Probucol (PB) is a lipid-regulating agent with powerful antioxidant, anti-inflammatory and anti-atherogenic effects. In this paper, based on density functional theory (DFT), B3LYP/def2tzvp functional and basis set are used to optimize the structure of PB molecule, and the vibration attribution analysis is carried out. On the basis of optimization, the first 40 excited states of molecule in anhydrous ethanol were calculated by time-density functional theory (TD-DFT). Then UV spectrum and electron–hole diagrams are drawn to analyze the excited state properties. Finally, the antioxidant mechanism of PB was theoretically analyzed by predicting the active site of PB molecule. This study has two purposes: first, to verify the experimental spectra, and second, to provide basic data for the properties of PB molecule, and provide theoretical reference for its antioxidant mechanism in clinical medicine, as well as antioxidant detection in food and care products.
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