DOI: 10.36347/sjavs.2022.v09i04.002

Pages: 54-59

In this study, a variety of polyhydroxyl antioxidant molecules were designed and studied at the level of BHandHLYP/6-311++G(d,p) with the help of density functional theory, and the reaction of capturing hydroxyl radical was theoretically simulated. Based on the reaction thermodynamic and kinetic data obtained from the free radical scavenging reaction mechanism. The effect of hydroxyl number, position, conjugation and active site on reaction mechanism was discussed. The results show that the reactant R3 has better kinetic and thermodynamic advantages in the simulation mechanism of hydroxyl radical scavenging. At 293K, the lowest relative Gibbs free energy of the transition state ΔGTS3-1 is 34.95 kJ•mol-1, and the corresponding reaction enthalpy becomes -148.32 kJ•mol-1, and Path III-1 is the dominant Path. Temperature did not affect the reaction mechanism of the reaction.