Chemical change of nitrosylpentacyanoferrate(II) during XPS measurements: Identification of the irradiated product by DV-Xα molecular orbital calculations

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Abstract

A spectral change of the core and valence band levels for sodium nitrosylpentacyanoferrate(II) dihydrate, Na2[Fe(NO)(CN)5] · 2H2O, has been observed during XPS measurements. The fresh sample had two peaks for N 1s at 402.9 and 398.8 eV, one peak for Fe 2p3/2 at 710.6 eV and one peak for Fe 2p1/2 at 723.5 eV. The irradiation of the sample by X-ray and e- flood decreased the intensity of the N 1s signal at 402.9 eV, and gave new peaks in 708.4 and 721.5 in the Fe 2p region. Irradiation also gave a peak of 1.5 eV in the valence band. The experimental results and a molecular orbital calculation by the DV-Xα SCF procedure suggest that the irradiated product of the compounds is [Fe(CN)5]3- or [Fe(CN)5(OH2)]3-.

Original languageEnglish
Pages (from-to)1061-1063
Number of pages3
JournalJournal of the Chemical Society - Faraday Transactions
Volume93
Issue number6
DOIs
Publication statusPublished - 1997 Jan 1

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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