Application of the electron localization function of radical systems

Abstract

An application of the topological electron localization function (ELF) analysis of free radical systems is presented. A separation of the ELF function into its α-spin and β-spin contributions has been performed. Methyl and phenyl radicals, ortho-, meta-, and para-benzyne biradicals, and their corresponding radical anions have been chosen with the aim to validate the new ELFα and ELFβ proposed functions. The results show that the ELF separation yields complementary information about the localization of the unpaired electron.