THEORETICAL CHARACTERIZATION AND ITS APPLICATION OF FREERADICAL SCAVENGING ACTIVITY FOR PHERNOLIC ANTIOXIDANTS
酚类抗氧化剂清除自由基活性的理论表征与应用

Selecting high efficient, inexpensive antioxidants with low toxicity has been an important task in free radical biology. Due to the complexity and difficulty of the selection process, theoretical methods have been employed to accelerate the work. It has been found that several theoretical parameters correlate well with the logarithm of free radical scavenging rate constant for the antioxidants. In these parameters, ΔHOF value characterizing the O-H bond dissociation energy was best studied. By this theoretical index, the structure-activity relationship for phenolic antioxidants can be elucidated; the activity difference of antioxidants in complex systems can be well predicted; and the new antioxidants can be constructed theoretically. Hence, the effectiveness of this theoretical parameter has been verified preliminarily.