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

A. F. Jalbout; L. Adamowicz

doi:10.1063/1.1476012

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

A. F. Jalbout, L. Adamowicz

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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 language	English (US)
Pages (from-to)	9672-9676
Number of pages	5
Journal	Journal of Chemical Physics
Volume	116
Issue number	22
DOIs	https://doi.org/10.1063/1.1476012
State	Published - Jun 8 2002

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1476012

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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.",

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AB - 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.

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

Abstract

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