Abstract:Antioxidant properties of several phenolic compounds in lubricants were investigated by quantum mechanical simulation. The reaction barrier of phenol, 2-tert-butylphenol and 2,6-di-tert-butylphenol with the alkoxy free radical generated by lubricants oxidation, the bond dissociation energy of O-H in them, and the energy difference from the HOMO to the LUMO of them were calculated. The reaction activity of phenoxy free radicals formed after hydrogen supply reaction was compared. The results showed that the hydr… Show more
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