Application of the Electron Localization Function to Radical Systems

摘要

An application of the topological electron localization function (ELF) analysis to free radical systems is presented. A separation of the ELF function into its alpha-spin and beta-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 ELF_alpha and ELF_beta proposed functions. The results show that the ELF separation yields complementary information about the localization of the unpaired electron.