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Molecular orbital calculation of Mössbauer parameters for Fe(CO)4 (C2H4) in low temperature matrix

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Abstract

Molecular orbital calculations have been performed to obtain the electron density and electric field gradient at the iron nucleus of tetracarbonylethene iron Fe(CO)4(C2H4) produced by UV-irradiation of pentacarbonyliron cocondensed homogeneously with ethene in a low temperature matrix, so as to estimate the Mössbauer parameters of the species. Mössbauer isomer shifts δ and electron densities at iron nuclei ρ (O) of Fe(CO)n (n=5,4,3,2) as well as Fe(CO)4(C2H4) are discussed: they have fairly good linear relationship to give −0.27 mm/s/aO −3. An isomer of Fe(CO)4(C2H4) produced via thermal reactions of Fe(CO)4 with ethene in a stratified matrix is discussed by comparing the calculated and observed Mössbauer parameters.

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Authors and Affiliations

  1. Department of Chemistry, School of Science, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, 113, Tokyo, Japan

    Y. Yamada & T. Tominaga

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  1. Y. Yamada
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  2. T. Tominaga
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Yamada, Y., Tominaga, T. Molecular orbital calculation of Mössbauer parameters for Fe(CO)4 (C2H4) in low temperature matrix. Journal of Radioanalytical and Nuclear Chemistry Letters 199, 95–106 (1995). https://doi.org/10.1007/BF02162472

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  • DOI: https://doi.org/10.1007/BF02162472

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