The Electronic Structures and Antioxidizing Activities of Substituted Phenols

We have tested several models and their molecular orbital indexes of the rate-determining step of antioxidization by substituted phenols. Some molecular complex models have been found to be rational, though the problem of which of them is actually the true mechanism of the chain-breaking inhibition of autooxidation cannot yet be settled. Another possibility, that the earlier stage of the hydrogen abstraction reaction may be the rate-determining step, cannot yet be abandoned. The numerical calculations have been carried out on the KDC-I digital computer of Kyoto University.