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Antioxidant activity of 9 isothiocyanate derivatives (−N=C=S) extracted from Broccoli sprouts (Brassica oleracea L.) has been investigated using density functional theory (DFT) – based computational methods. Through the hydrogen atom transfer (HAT) and single electron transfer (SET) mechanisms, three thermodynamic parameters including bond dissociation enthalpy (BDE), vertical ionization energy (IE), and vertical electron affinity (EA) were calculated in the gas phase using B3LYP/6-311++G(3df,3p)//B3LYP/6-311G(d,p) model chemistry. As a result, the isothiocyanate (ITC) shows potential antioxidant activity via HAT mechanism. The most potential antioxidant is 3-isothiocyanato pro-1-en (3ITCP) with BDE(C−H) of 72.9 kcal/mol. The SET mechanism is not dominant in case of the studied ITCs. Moreover, the radicals formed H• removal had more reactive and less stable than the intial neutral compounds with lower IE, higher EA and ω.

A DENSITY FUNCTIONAL THEORY STUDY OF ANTIOXIDANT ACTIVITY OF ISOTHIOCYANATES IN BROCCOLI SPROUTS (BRASSICA OLERACEA L.)