在工业生产之中，润滑油抗氧化剂的使用具有一定的广泛性。在润滑油的使用过程中，常因为被氧化，导致其变质。添加有效的抗氧化剂可以使润滑油使用寿命短暂、消耗量过大而造成的工业生产中巨大经济问题得到了改善。随着时代发展，人们对于高性能润滑油抗氧化剂的需求越来越广泛。为了开发新型的抗氧化剂，对抗氧化剂的作用机理的研究也成了科研工作者的一大内容。 而由于在实际的实验之中，人们只能得到抗氧化剂的作用效果，难以得了解到微观上的抗氧化过程的机理，且部分抗氧化剂难以获得高纯度成品，或具有毒性导致实验成本高。为了突破上述实验上的局限性，进一步了解抗氧化过程的具体变化，本文采用量子化学的方法，研究抗氧化剂YSS301的抗氧化机理以及结构和性能。研究发现，在抗氧化剂YSS301与ROO·的反应中，抑制氧化反应的第一步是二苯胺上的活泼质子耦合电子转移（PCET），降解生成二芳基氮自由基的过程；氮自由基捕获第二个过氧自由基生成硝基氧自由基，硝基氧自由基不稳定，迅速与体系中的烷基反应生成烷氧基胺；在第三步中，席夫碱抑制剂发生抗氧化作用，过氧自由基与亚胺官能团进行加成反应。 而本课题的设计理念在于：对于不同类型抗氧化剂其抗氧化机理不同是由于起抗氧化作用的官能团不同。对新型多功能团抗氧化剂而言，具有多个有效官能团，能够实现分子内的协同促进，其作用效果更为高效迅速。通过理论研究多功能团抗氧化剂的官能团捕获过氧自由基的反应机理，如抑制氧化反应的进行过程之间经过的中间产物，反应的势垒结果等，从动力学和热力学方面进行探究。在此基础上，剖析多功能团抗氧化剂结构中不同官能团对于其抗氧化活性的影响，进而提出一条基于多功能团抗氧剂结构开发新型抗氧化剂的可行性思路，找到抗氧机理。

Antioxidant lube oil is widely applied in the industrial production. The oxidation of lubricating oil is inevitable. Oxidation can cause worse performance of lubricating oil and cause some running problems of equipment. As technology developed. people's demand on the lubricating oil grows day by day. In order to develop new type of antioxidant, people have been working on The mechanism of the action of antioxidant. In the actual experiment. we could not know change of the action processes in the microstructure. Also, we can’t obtain high purity product of some antioxidant. It cost a lot to make this antioxidants. In order to investigated the role of antioxidants, a couple of limitations need to be addressed. So the antioxidant action mechanisms are discussed through quantum chemistry calculation. the study found, The initial step, abstraction of the labile H-atom of diphenylamine by a peroxyl radical, proceeds through a transition state characterized by proton transfer, and simultaneous electron transfer from the π-system to the radical. The second stage, peroxyl radicals is added to the carbon atom at the double bond which yield an adduct. The design ethos of this task lies on that different types of antioxidants has different antioxidant mechanism，which are due to the different functional groups. As for new multi-functional group of antioxidants, the multiple effective functional groups can realize the intramolecular coordination promote, and can also be more efficient quickly. Through study the reaction mechanism of multi-functional antioxidant. On this basis, analyze the influence of different functional group for its antioxidant activity. And then based on a multifunctional group antioxidant structure development and the feasibility of the new type of antioxidants thought, find the antioxidant mechanism.