Thbayh Dalal K, Mentes Dóra, Boros Zsanett R, Palusiak Marcin, Farkas László, Viskolcz Béla, Fiser Béla
Institute of Chemistry, University of Miskolc, 3515 Miskolc-Egyetemváros, Hungary.
Polymer Research Center, University of Basrah, Basrah 61004, Iraq.
Molecules. 2024 Dec 21;29(24):6037. doi: 10.3390/molecules29246037.
In this work, α-tocopherol and trolox were studied as compounds that have high biological activity. α-Tocopherol is considered a food additive because the refining process of vegetable oils causes the depletion of this vitamin, and thus, its inclusion is required to keep them from oxidizing. Computational tools have determined the antioxidant activity of these additives. The geometries of the studied molecules were optimized using two density functional methods, including M05-2X and M06-2X, in combination with the 6-311++G(2d,2p) basis set. The results indicated that when comparing the antioxidant activity of α-tocopherol and trolox, they were very similar to each other, but α-tocopherol had an antioxidant activity slightly higher, around 1.2 kJ/mol, than trolox. Thus, these additives can be used as polymer additives to protect materials from free-radical-induced stress. To test their applicability in polymeric formulations, flexible polyurethane foams were prepared with varying α-tocopherol ratios and NCO indices (1.0 and 1.1). Increasing the α-tocopherol content reduced the compressive force and altered the mechanical properties, likely due to its presence in the foam structure. This additive not only fine-tuned the mechanical properties but also provided antioxidant effects, enabling multiple enhancements in polymeric products with a single additive.
在本研究中，α-生育酚和生育三烯酚被作为具有高生物活性的化合物进行研究。α-生育酚被视为一种食品添加剂，因为植物油的精炼过程会导致这种维生素的损耗，因此，需要添加它来防止植物油氧化。计算工具已确定了这些添加剂的抗氧化活性。使用两种密度泛函方法，包括M05-2X和M06-2X，并结合6-311++G(2d,2p)基组，对所研究分子的几何结构进行了优化。结果表明，在比较α-生育酚和生育三烯酚的抗氧化活性时，它们彼此非常相似，但α-生育酚的抗氧化活性略高于生育三烯酚，约高1.2 kJ/mol。因此，这些添加剂可用作聚合物添加剂，以保护材料免受自由基诱导的应力影响。为了测试它们在聚合物配方中的适用性，制备了具有不同α-生育酚比例和NCO指数（1.0和1.1）的软质聚氨酯泡沫。增加α-生育酚含量会降低压缩力并改变机械性能，这可能是由于其存在于泡沫结构中。这种添加剂不仅可以微调机械性能，还具有抗氧化作用，能够使用单一添加剂对聚合物产品进行多种性能提升。
