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The static O-H bond parameters including O-H bond length, O-H charge difference, O-H Mulliken population and O-H bond stretching force constant (k) for 17 phenols were calculated by ab initio method HF/6-31G**. In combination with the O-H bond dissociation enthalpies (BDE) of the phenols determined by experiment, it was found that there were poor correlationships between the static O-H bond parameters and O-H BDE. Considering the good correlationship between O-H BDE and logarithm of free radical scavenging rate constant for phenolic antioxidant, it is reasonable to believe that the ineffectiveness of static O-H bond parameters in characterizing antioxidant activity arises from the fact that they cannot measure the O-H BDE.
The static OH bond parameters include OH bond length, OH charge difference, OH Mulliken population and OH bond stretching force constant (k) for 17 phenols were calculated by ab initio method HF / 6-31G **. In combination with the OH bond dissociation It is found that there are poor correlationships between the static OH bond parameters and OH BDE. Considering the good correlationship between OH BDE and logarithm of free radical scavenging rate constant for phenolic antioxidant, it is reasonable to believe that the ineffectiveness of static OH bond parameters in characterizing antioxidant activity arises from the fact that they can not measure the OH BDE.