Are natural-based isothiocyanate derivatives alternative antioxidant additives used in petrochemical products?

IF 2.9 3区 综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES
Royal Society Open Science Pub Date : 2025-02-12 eCollection Date: 2025-02-01 DOI:10.1098/rsos.241929
Thi Chinh Ngo, Dinh Hieu Truong, Thi Le Anh Nguyen, Quang Khuong Pham, Duy Quang Dao
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引用次数: 0

Abstract

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-1 s-1. Allylisothiocyanate Cp1 represents the most efficient HO-scavenger with k overall of 5.20 × 109 M-1 s-1 in water and 1.85 × 109 M-1 s-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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来源期刊
Royal Society Open Science
Royal Society Open Science Multidisciplinary-Multidisciplinary
CiteScore
6.00
自引率
0.00%
发文量
508
审稿时长
14 weeks
期刊介绍: Royal Society Open Science is a new open journal publishing high-quality original research across the entire range of science on the basis of objective peer-review. The journal covers the entire range of science and mathematics and will allow the Society to publish all the high-quality work it receives without the usual restrictions on scope, length or impact.
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