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Semiempirical quantum chemistry method Austin Model 1 (AM1) was employed to calculate the theoretical parameters of 15 antioxidants. Such parameters as bond order, bond length, and the difference of heat of formation (ΔHOF) between the antioxidant and its phenolic free radicals were obtained. Through correlating with previous experimental results ΔHOF was proven to be a proper parameter (r=0.9491)...
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