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Density functional studies of probucol excited states and spectral properties

  • Regular Article – Molecular Physics and Chemical Physics
  • Published:
The European Physical Journal D Aims and scope Submit manuscript

Abstract

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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Data Availability Statement

This manuscript has associated data in a data repository. [Author’s Comment: The datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request].

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Acknowledgements

Thanks to Dr. Lu Tian, Director of the Beijing Kein Research Center for Natural Sciences for his help in the theoretical methods of this paper.

Funding

This work was supported by the National Natural Science Foundation of China [Grant Number 11164004], the Photon Science and Technology Innovation Talent Team of Guizhou Province [Grant Number 20154017].

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Authors and Affiliations

  1. School of Physics, Guizhou University, Guiyang, 550025, China

    ShiQuan Wu, LiMin Lu, Li Li, QiQi Liang, HuaXu Gao, TianYu Tang & YanLin Tang

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  1. ShiQuan Wu
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Contributions

ShiQuan Wu: Investigation, Writing—original draft, Software. LiMin Lu, Li Li: Supervision. QiQi Liang, HuaXu Gao: Supervision. TianYu Tang: Supervision. YanLin Tang: Methodology, Data curation, Writing—review & editing, Validation.

Corresponding author

Correspondence to YanLin Tang.

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The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

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Wu, S., Lu, L., Li, L. et al. Density functional studies of probucol excited states and spectral properties. Eur. Phys. J. D 77, 10 (2023). https://doi.org/10.1140/epjd/s10053-022-00577-2

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