DFT Study of Substituent Effects on Antioxidant Activity of Kaempferol in the Gas Phase

In this work, the study of various substituted Kaempferol derivatives is presented. The bond dissociation energies (BDE) have been calculated using B۳LYP level and different basis sets in gas-phase. Calculated results show that the BDE values of substituted Kaempferol range from about ۷۷ to۱۰۰ kcal/mol, demonstrating that Kaempferol is an effective chain-breaking antioxidant that prevents lipid peroxidation. Also we can seen, Cl, OH, CN, NH۲ and CH۳ groups in C۳′ position, CH۳, OH and NH۲ groups in C۵′ position and NH۲ and CN groups in C۶′ position destabilize the parent Kaempferol molecule and stabilize the radical; hence, it decreases the O-H BDE.

کلیدواژه ها:

Kaempferol ، Antioxidant Activity ، BDE ، Free Radical