ArticleJournal of molecular modeling2025
Structures, bonding aspects and spectroscopic parameters of morin, myricetin, and quercetin with copper/zinc complexes: DFT and TDDFT exploration.
Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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6 citing papers in PubMed.
- Targeted Metabolomics Combined with OPLS-DA to Analyze the Differences in Phenolic Compounds in Wampee.Foods (Basel, Switzerland) · 2026Article
- Density functional theory study of Morin coordination with redox-active metal oxides (CdO, PbO, HgJournal of molecular modeling · 2026Article
- Synthesis, characterization, and α-glucosidase inhibitory activity of methyl proline derivatives of phenylpropanoid.RSC advances · 2026Article
- Towards the Development of Effective Antioxidants-The Molecular Structure and Properties-Part 2.Molecules (Basel, Switzerland) · 2026Review
- Analysis of molecular conjugation influence on color characteristics of indigo compounds.Journal of molecular modeling · 2026Article
- DFT and TDDFT studies on π-conjugated ligands for copper sensing: analyzing electronic structures and optical performance.Journal of molecular modeling · 2025Article
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Abstract
contextIn the present work, DFT/TDDFT techniques is used to analyze structure, bonding, reactivity and electronic transitions of quercetin, morin, myricetin with their metal (Cu and Zn) complexes. In order to comprehend metal complexes and ligands reactivity patterns, we calculated energy gaps between frontier molecular orbitals. Global reactivity characteristics, such as ionization potential, electronegativity (χ), hardness (η), softness (S), electrophilicity index (ω) electron affinity, and chemical potential (μ), were computed based on the FMO energies. Molecular electrostatic potential (MEP) maps were used to identify nucleophilic and electrophilic sites in complexes. Within the examined complexes, TDDFT and NBO analysis shed light on bonding, electronic transitions and stabilizing interactions. Ligands morin, myricetin, and quercetin exhibited higher HOMO-LUMO gap than their corresponding metal complexes, suggesting electron transfer may be faster in the metal complexes. The metal complexes displayed more negative electrostatic potentials. The absorption spectra of the ligands ranged from 258 to 360 nm, whereas their complexes exhibited a broader range from 252 to 1035 nm. These spectra provided important insights into charge transfer and electronic transitions, enhancing our knowledge of electronic and bonding characteristics of such compounds.
methodsG16 software is used to optimize all species. B3LYP functional was employed in combination with LanL2DZ basis set for Cu and Zn, and 6-311G(d,p) basis set for other atoms (C, H and O). Natural bond orbital examination was conducted in order to investigate interactions between the filled orbitals of one unit and empty orbitals of other unit. ORCA software was utilized to compute spectral features, incorporating ZORA method to account for relativistic effects. TDDFT studies is carried out using B3LYP functional to calculate excitation energies.
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