ArticleACS omega2026
Integrated DFT and Cyclic Voltammetry Approach for Screening Redox-Active Knoevenagel Adducts with Potential Antioxidant Applicability.
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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Abstract
In this study, a combined quantum-chemical and electrochemical approach was employed to evaluate synthesized Knoevenagel adducts as potential antioxidant candidates. Molecular geometries were optimized at the B3LYP/6-31 + G-(d,p) level, and electronic descriptors, including highest occupied molecular orbital, lowest unoccupied molecular orbital, energy gap, ionization potential (IP), single-electron transfer (SET), and molecular electrostatic potential (MEP) maps, were obtained from single-point calculations at the B3LYP/6-311++G-(2d,2p) level. Analysis of the MEP maps together with the frontier molecular orbitals enabled the identification of electron-rich and electron-deficient regions and helped rationalize the preferred redox-active sites involved in electron-transfer-based antioxidant screening. The theoretical results showed that dopamine, used as the reference compound, exhibited the lowest IP among the analyzed molecules. Among the Knoevenagel adducts, compound 6 showed the most favorable profile, with an IP of 182.92 kcal mol
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