The ever-increasing attention on environmental problems and sustainability has highlighted several problems related to the use of conventional pesticides in the agricultural industry, e.g., toxic residues in the soil and hazards to the environment and human health. In the search for natural antimicrobial and insecticide alternatives, essential oils (EOs) and their active components have emerged as promising candidates, but they suffer from some drawbacks related to their physical properties. We exploited cocrystallization with isonicotinamide, pyrazine, 2,3,5,6-tetramethylpyrazine, and 2,3-dimethylquinoxaline as a workaround to extend the applicability of carvacrol and thymol as natural pesticides, improving their ambient delivery profile. The cocrystals were prepared mechanochemically in a green solvent-free manner, and their purity, structure, and stability were investigated via powder and single-crystal X-ray diffraction (XRD), differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), and density functional theory (DFT) calculations. Moreover, each cocrystal was also tested in terms of EO release by headspace–gas chromatography–mass spectrometry (GC–MS) analysis over 14 days. We also report the conversion of a cocrystal to a new structure with different stoichiometry, which seems to afford a delayed boost of EO release that could be very interesting for food preservation applications.

中文翻译：

---

通过共结晶分配精油成分：用于食品保存和农业应用的可持续智能材料

对环境问题和可持续性的日益关注突出了与农业工业中使用常规农药有关的几个问题，例如土壤中的有毒残留物以及对环境和人类健康的危害。在寻找天然抗菌剂和杀虫剂替代品时，精油 (EO) 及其活性成分已成为有希望的候选者，但它们存在与物理特性相关的一些缺点。我们利用异烟酰胺、吡嗪、2,3,5,6-四甲基吡嗪和 2,3-二甲基喹喔啉的共结晶作为一种变通方法，以扩展香芹酚和百里酚作为天然杀虫剂的适用性，改善它们的环境递送特性。共晶体以绿色无溶剂方式机械化学制备，其纯度、结构、通过粉末和单晶 X 射线衍射 (XRD)、差示扫描量热法 (DSC)、热重分析 (TGA) 和密度泛函理论 (DFT) 计算研究了稳定性和稳定性。此外，还通过顶空-气相色谱-质谱 (GC-MS) 分析在 14 天内对每个共晶体的 EO 释放进行了测试。我们还报告了共晶体向具有不同化学计量的新结构的转化，这似乎可以延迟 E​​O 释放的增加，这对于食品保存应用可能非常有趣。还通过顶空-气相色谱-质谱 (GC-MS) 分析在 14 天内对每个共晶体的 EO 释放进行了测试。我们还报告了共晶体向具有不同化学计量的新结构的转化，这似乎可以延迟 E​​O 释放的增加，这对于食品保存应用可能非常有趣。还通过顶空-气相色谱-质谱 (GC-MS) 分析在 14 天内对每个共晶体的 EO 释放进行了测试。我们还报告了共晶体向具有不同化学计量的新结构的转化，这似乎可以延迟 E​​O 释放的增加，这对于食品保存应用可能非常有趣。