Density Functional Theory Calculations of the Radical Scavenging Activity of Alkannin Derivatives

Abstract

The structural and electronic properties of alkannin and its derivatives and their radicals were investigated at density functional level. It turned out that the presence of the dihydroxy functionality increases the radical stability through hydrogen bond formation. The hydrogen atom transfer for alkannin derivatives is difficult to occur compared with zero compound phenol. However, alkannin derivatives appear to be good candidates for the one-electron-transfer, particularly for alkannin derivatives with –OCOCH=CH(CH3)2 and –OCOCH2CH(CH3)2 groups. It suggests that 1–7 are expected to be the promising candidates for radical scavenging activity compounds because The ionization potential (IP) values of 1–7 are lower than that of the zero compound phenol.