Photoelectron spectra of dihydroxynaphthalenes

Igor Novak, Branka Kovač

Research output: Contribution to journalArticle

Abstract

The He I photoelectron spectra of six isomeric dihydroxynapthalenes were recorded. Open shell SCF-CI calculations for the respective radical cations were used to analyze the spectra by considering relative band intensities and by comparing the resulting spectra with that of other naphthalenes. Four bands below the 11 eV ionization energy were observed in the spectra, and the presence of the hydroxy group was found to lead to the destabilization of the π-orbitals with high charge densities. The ionization energies and the reliability of quantum chemical calculations are presented.

Original languageEnglish
Pages (from-to)287-290
Number of pages4
JournalJournal of Electron Spectroscopy and Related Phenomena
Volume109
Issue number3
DOIs
Publication statusPublished - Sep 2000

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Ionization potential
Photoelectrons
photoelectrons
Naphthalenes
Naphthalene
Charge density
Cations
Positive ions
ionization
destabilization
naphthalene
self consistent fields
cations
orbitals
energy

Cite this

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abstract = "The He I photoelectron spectra of six isomeric dihydroxynapthalenes were recorded. Open shell SCF-CI calculations for the respective radical cations were used to analyze the spectra by considering relative band intensities and by comparing the resulting spectra with that of other naphthalenes. Four bands below the 11 eV ionization energy were observed in the spectra, and the presence of the hydroxy group was found to lead to the destabilization of the π-orbitals with high charge densities. The ionization energies and the reliability of quantum chemical calculations are presented.",
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Photoelectron spectra of dihydroxynaphthalenes. / Novak, Igor; Kovač, Branka.

In: Journal of Electron Spectroscopy and Related Phenomena, Vol. 109, No. 3, 09.2000, p. 287-290.

Research output: Contribution to journalArticle

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