A comparative study of phenol‐type antioxidants in methyl oleate with quantum calculations and experiments

Abstract

Abstract Chemical software (Gaussian 98w) was used to calculate the highest occupied molecular orbital (HOMO) energy level of three phenol‐type antioxidants to evaluate their oxidation resistance performance. The conclusion drawn from the quantum calculations was that the decreasing order of the oxidation resistance effectiveness was 4,4‐methylene‐di(2,6‐di‐t‐butyl‐phenol) (T511)>2,6‐di‐t‐butyl‐4‐methylphenol (BHT)>phenol. Pressure differential scanning calorimetry (PDSC) and the rotary bomb oxidation test were also used to assess the antioxidants in a methyl oleate base oil. According to the experimental results, the oxidation resistance capability of the three antioxidants decreased in the order BHT > T511 > phenol. The results indicated that the quantum calculation method could be used to screen antioxidants with regard to their oxidation resistance effectiveness.