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MO-SCF-Berechnungen an Isocyanaten, 2. Mitt.: Die Verbindungen CF3NCO, H3SiNCO und F2PNCO

MO-SCF-calculations on isocyanates II. The compounds CF3NCO, H3SiNCO, and F2PNCO

  • Anorganische, Struktur- und Physikalische Chemie
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Monatshefte für Chemie / Chemical Monthly Aims and scope Submit manuscript

Abstract

CNDO/2 calculations have been performed for the compounds CF3NCO, H3SiNCO, and F2PNCO. The calculated minimum geometries are found to be in agreement with spectroscopic results. The NCO group, however, turns out to be nonlinear in CF3NCO and H3SiNCO, as in other compounds of this series. Only F2PNCO seems to have a NCO angle of 180 degrees. Charge density distribution and the character of the bonds are discussed for the molecules under investigation.

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Author information

Authors and Affiliations

  1. Institut für Anorganische und Analytische Chemie, Universität Innsbruck, Innrain 52a, A-6020, Innsbruck, Österreich

    B. M. Rode

  2. Institut für Anorganische und Analytische Chemie, Universität Graz, Österreich

    W. Kosmus & E. Nachbaur

Authors
  1. B. M. Rode
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  2. W. Kosmus
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  3. E. Nachbaur
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Additional information

1. Mitt.

B. M. Rode, W. Kosmus undE. Nachbaur, Chem. Phys. Letters17, 186 (1972).

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Rode, B.M., Kosmus, W. & Nachbaur, E. MO-SCF-Berechnungen an Isocyanaten, 2. Mitt.: Die Verbindungen CF3NCO, H3SiNCO und F2PNCO. Monatshefte für Chemie 105, 191–195 (1974). https://doi.org/10.1007/BF00911305

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  • DOI: https://doi.org/10.1007/BF00911305

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