ArticleACS omega2026
Density Functional Theory Analysis of Luteolin Molecular Structure and Spectrum.
Article in ACS omega, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Authors and funding
4 authors.
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Abstract
Luteolin is a natural flavonoid compound. Numerous studies have demonstrated that luteolin exhibits pharmacological activities such as antioxidant and antitumor effects; however, the molecular mechanisms linking its electronic structure to pharmacological activities have not been systematically elucidated. Structure determines properties, which are crucial factors for investigating the chemical characteristics and reaction mechanisms. This study aims to analyze its electronic structure parameters and reveal the correlation between active sites and biological functions by using density functional theory. The geometric configuration of luteolin was optimized by the B3LYP-D3-(BJ)/6-311G-(d,p) method. Frontier molecular orbitals (FMOs), electron affinity (EA), ionization energy (ionization potential (IP)), density of states (DOS), bond dissociation energy (BDE), proton affinity (PA), molecular surface electrostatic potential (MESP), and vibrational spectra were calculated. The chemical shifts of
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