摘要
Three possible molecular structures of quercetin-silver complexes obtained from the reaction of quercetin and Ag^＋ in equivalent molar ratio were designed and optimized by using Gaussian 98 program at the B3LYP/LanL2DZ basis set. Through theoretical analysis, one of the three designed structures is discovered to have the most stable coordination position. Then its geometry structure, natural bond orbital analyses, vibrational frequency and biological activity were performed. The results show that it has good stability and relatively stronger antioxidative activity because it is favorably attacked by O2^-. Therefore theoretical foundation is provided for the development of new quercetin metal complexes with higher activity antioxidants.
Three possible molecular structures of quercetin-silver complexes obtained from the reaction of quercetin and Ag^＋ in equivalent molar ratio were designed and optimized by using Gaussian 98 program at the B3LYP/LanL2DZ basis set. Through theoretical analysis, one of the three designed structures is discovered to have the most stable coordination position. Then its geometry structure, natural bond orbital analyses, vibrational frequency and biological activity were performed. The results show that it has good stability and relatively stronger antioxidative activity because it is favorably attacked by O2^-. Therefore theoretical foundation is provided for the development of new quercetin metal complexes with higher activity antioxidants.
