Abstract：
Since the discovery of tocopherols a century ago, α-tocopherol has been distinguished for its unique biological functions. In this study, we aim to elucidate the unique characteristics of α-tocopherol from a chemical perspective. Utilizing density functional theory (DFT) calculations, we evaluated the thermodynamic and kinetic properties of tocopherols, tocotrienols and their oxidation products. Our findings highlight the superior thermodynamic and kinetic properties of α-tocopherol. Although tocopherol substrates generally exhibit similar reactivities, α-tocopherol is distinguished by a larger gap between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) in intermediates, indicating a potential for greater energy release and favoring reaction progression. Moreover, α-tocopherol shows enhanced efficiency in quenching radical intermediates, especially when combined with vitamin C. All these dates provide valuable support for the naming of vitamin E.
摘要：
自从一个世纪前发现生育酚以来，α-生育酚具有独特的生物学功能。在这项研究中,我们旨在从化学角度阐明α-生育酚的独特特性。利用密度泛函理论(DFT)计算，我们评估了生育酚的热力学和动力学性质，生育三烯酚及其氧化产物。我们的发现强调了α-生育酚的优异的热力学和动力学性质。虽然生育酚底物通常表现出相似的反应性，α-生育酚的区别在于中间体中最高占据分子轨道（HOMO）和最低未占据分子轨道（LUMO）之间的较大间隙，表明了更大的能量释放和有利于反应进展的潜力。此外，α-生育酚在猝灭自由基中间体中显示出增强的效率，尤其是与维生素C结合使用时。所有这些日期都为维生素E的命名提供了宝贵的支持。
