Biodiesel is a promising fuel with the potential to reduce some negative aspects of fossil fuels, such as the emission of pollutants and greenhouse gases (GHG), scarcity of natural resources and market instability. To amplify its low durability and stability the use of technologies based on molecular compounds that reduce the rate of the oxidation process of biodiesel and preserve its physical-chemical properties is very common and necessary throughout the world. To reduce oxidative stability problems of diesel-biodiesel blends, arylsulfonamide chalcones were evaluated as potential additives for B20 blends. In this study, comprehensive structural, computational, and experimental analyses were undertaken to understand the antioxidant potential of these compounds as possible additives. The supramolecular arrangements were stabilized by weak molecular interactions (C–H...O and C–H...π), that are related to antioxidant and antibacterial action, and groups can act as electron-donating substituents. The energy range of 593.1 to 570.2 kJ/mol in the frontier molecular orbitals indicates high structural stability especially due to sulfonamide groups which enable electrophilic attacks. Furthermore, Fukui function aligned with kinetics parameters obtained by machine learning protocols propitiated information for clarifying and expanding the comprehension of chalcone antioxidant features mediated by free-radicals capture. The heat of combustion indicated good energy availability (6530.5 to 7306.5 kcal/kg), close to those of conventional fuels. Additionally, the oxidative stability in the diesel-biodiesel blend (B20) remained around 27 hours, after 140 days of storage, showing better than some commercial additives. We hope that this comprehensive study will support the understanding of the chalcone-based compounds as alternatives for fuel additives.

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