關鍵詞：anthraquinone antioxidant antitumor radical 

摘要：In the given research,for the first time the molecular structures of four new anthraquinone derivatives have been predicted and investigated by using Density Functional Theory(DFT/M052X/MidiX)in water.After quantum-chemical calculations the title compounds have been synthesized.The M052X/MidiX method has been employed to obtain Bond Dissociation Enthalpy(BDE),Mulliken Charges,NBO analysis,Ionization Potential(IP),Electron Affinities(EA),HOMO and LUMO energies,Hardness(η),Softness(S),Electronegativity(μ),Electrophilic Index(ω),Electron Donating Power(ω^-),Electron Accepting Power(ω^+)and Energy Gap(Eg) in order to infer scavenging activity of the four new synthesized anthraquinone derivatives(Sm-3,Sm-4,Sm-7,Sm-10).Comparative analysis of BDE of Sm-3,4,7,10 indicates the weal antioxidant potential of these structures.These molecules have high antioxidant potential due to the planarity and formation of intramolecular hydrogen bonds.Experimental investigations establish high antioxidant and antitumor activities of the synthesized anthraquinone derivatives.

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