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Conformational States of Triosmium Clusters with Aminoacid Ligands: A Theoretical Study

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Abstract

The conformational state of triosmium clusters with aminoacid ligands (μ-H)Os3(μ -NHCH(R)CO2Et)(CO)10 (R = H, CH3) has been studied theoretically. The conformational analysis was performed using the MERA model. The potential curves of the internal rotation of organic ligands in the cluster complexes relative to the HN–CH bond were determined both for individual substances and their solutions. The structures of possible conformers are considered, reasons for their stability are revealed, and variations in the potential curves of internal rotation in various solvents are discussed. The barrier to rotation relative to the HN–CH bond of the alanine derivative is 76.8-78.7 kJ/mole in different media, which hinders free rotation. For the glycine derivative, the same barrier is 37.5-37.9 kJ/mole, which allows for substantial rotational vibrations.

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Authors and Affiliations

  1. Chelyabinsk State University, Russia

    V. A. Potemkin

  2. A. V. Nikolaev Institute of Inorganic Chemistry, Russia

    V. A. Maksakov & V. P. Kirin

Authors
  1. V. A. Potemkin
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  2. V. A. Maksakov
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  3. V. P. Kirin
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Potemkin, V.A., Maksakov, V.A. & Kirin, V.P. Conformational States of Triosmium Clusters with Aminoacid Ligands: A Theoretical Study. Journal of Structural Chemistry 44, 741–747 (2003). https://doi.org/10.1023/B:JORY.0000029809.88411.8b

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  • DOI: https://doi.org/10.1023/B:JORY.0000029809.88411.8b

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