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Supplementary material from "Are Natural-Based Isothiocyanate Derivatives Alternative Antioxidant Additives Used in Petrochemical Products?"

Posted on 2025-02-03 - 09:43
Synthetic additives used in petrochemical products, such as plastics, rubbers, resins, and polymers, can enter the environment as contaminants and pollute the aquatic and soil environment. Thus, using natural-based alternative compounds has excellent potential to reduce the negative impact. In this study, the role of natural-based isothiocyanate derivatives Cp1-Cp4, i.e., allylisothiocyanate, 1-isothiocyanate-3-methylbutane, 4-methylphenyl isothiocyanate, and 2-phenylethyl isothiocyanate in use as primary antioxidant additives was studied via their HO•-radical scavenging activity. Formal hydrogen transfer, radical adduct formation, and single electron transfer mechanisms were investigated in water and pentyl ethanoate (PEA) using Density Functional Theory at M06-2X/6-311++G(3df,3pd)//M06-2X/6-311++G(d,p) level of theory. The results illustrated the high HO•-scavenging activity of the isothiocyanate compounds with rate constants of about 108 - 109 M-1s-1. Allylisothiocyanate Cp1 represents the most efficient HO•-scavenger with koverall of 5.20 × 109 M-1s-1 in water and 1.85 × 109 M-1s-1 in PEA. These results allow us to enrich the data on effective antioxidant additives from natural sources to reduce HO•-radicals-induced oxidation processes in different environmental conditions.

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