Anion-aromatic molecule complex. Ab initio study of the benzene·O2 anion

A. F. Jalbout, L. Adamowicz

Research output: Contribution to journalArticle

22 Scopus citations

Abstract

Ab initio calculations were carried out for the O2 benzene complex and its anions to determine their adiabatic electron affinity and structures. Differences between the molecular and electronic structures of the anion and the neutral complex, and between the free and complexed O2- were revealed by the calculations. Analysis of the wave function of [O2·benzene]- showed delocalization of excess electrons from O2- to the region of the σ electrons in benzene.

Original languageEnglish (US)
Pages (from-to)9672-9676
Number of pages5
JournalJournal of Chemical Physics
Volume116
Issue number22
DOIs
StatePublished - Jun 8 2002

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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