ArticleJournal of molecular modeling2026
Organometallic-enhanced chromone-thiazole hybrid antioxidants: a DFT study of solvent-dependent HAT/SPLET switching.
Article in Journal of molecular modeling, 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
contextHydroxychromone-thiazole (HCT) and related chromone-/thiazole-containing scaffolds are compact antioxidant and drug-design motifs, yet the extent to which metal coordination can redirect their radical-scavenging pathways remains insufficiently resolved. In particular, systematic Q-Chem-based evaluation of hydrogen atom transfer (HAT), sequential proton-loss electron transfer (SPLET), and single-electron transfer followed by proton transfer (SET-PT) for hydroxychromone-thiazole hybrids remains limited. This study addresses that gap by designing HCT base, MeO-HCT, NO₂-HCT, HCT-CuCl₂, and HCT-ZnCl₂ models and testing whether substituent effects and metal coordination promote solvent-dependent changes in the relative thermodynamic accessibility of HAT and SPLET.
methodsGeometry optimizations and harmonic frequency calculations were performed using ωB97X-D/def2-SVP, followed by single-point SMD calculations at ωB97X-D/def2-TZVP in water, methanol, ethanol, DMSO, and trichloromethane. Neutral ArOH, HAT radical ArO
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