Electron affinities, gas phase acidities, and potential energy curves

Benzene

A. F. Jalbout, B. Trzaskowski, E. C M Chen, E. S. Chen, Ludwik Adamowicz

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

The experimental electron affinities of benzene, Ea(Bz), 0.4 to -4.8 eV, are evaluated. Multiple negative ion states are proposed to account for different electron affinities. The semi-empirical procedure known as "configuration interaction or unrestricted orbitals to relate experimental quantities to self-consistent field values by estimating electron correlation" (CURES-EC) has several advantages: (i) supports multiple Ea(Bz), (ii) supports the Ea(phenyl) and the D(C-H,Bz), (iii) supports the gas phase acidity of benzene from the latter, (iv) predicts the singlet-triplet split for the phenyl anion of 1.2(2) eV, and (v) predicts the existence of an excited quartet state of the benzene anion with an E a(Bz), -2.5(2) eV. Nine ionic Morse curves are calculated from CURES-EC properties and experimental data. These are compared with quantum mechanical crossing "c" potentials obtained using a subroutine in commercial software and ab initio and density functional theory (DFT) procedures. Curves are calculated for the proposed quartet state of the benzene anion.

Original languageEnglish (US)
Pages (from-to)1115-1125
Number of pages11
JournalInternational Journal of Quantum Chemistry
Volume107
Issue number5
DOIs
StatePublished - Apr 2007

Fingerprint

Electron affinity
Potential energy
Benzene
electron affinity
Acidity
acidity
Gases
potential energy
benzene
vapor phases
Anions
curves
anions
Electron correlations
subroutines
Subroutines
Excited states
negative ions
configuration interaction
Density functional theory

Keywords

  • Ab initio
  • Benzene anion
  • Density functional theory
  • HIMPEC

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Electron affinities, gas phase acidities, and potential energy curves : Benzene. / Jalbout, A. F.; Trzaskowski, B.; Chen, E. C M; Chen, E. S.; Adamowicz, Ludwik.

In: International Journal of Quantum Chemistry, Vol. 107, No. 5, 04.2007, p. 1115-1125.

Research output: Contribution to journalArticle

Jalbout, A. F. ; Trzaskowski, B. ; Chen, E. C M ; Chen, E. S. ; Adamowicz, Ludwik. / Electron affinities, gas phase acidities, and potential energy curves : Benzene. In: International Journal of Quantum Chemistry. 2007 ; Vol. 107, No. 5. pp. 1115-1125.
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