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Molecular Modeling Study of the PtCl2 Complexes of Unsaturated S2On+1-Coronands: Dynamic Simulations and Investigation of the Ring Interconversion

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Abstract  

Maleonitrile-dithiacrown ethers mn-12S2O2 - mn-21S2O5 (mn = maleonitrile) are preorganized S2On+1-coronands (n = 1–4) which force B, AB and A class metal ions into mixed S/O coordination spheres. Moreover, they form chelate complexes with MX2 salts (M = Pd, Pt; X = Cl, Br), which were studied in this paper. The structures of mn-S2On+1 and [PtCl2(mn-S2On+1)] (n = 2, 3) were investigated theoretically by empirical and semiempirical methods using SYBYL (TRIPOS force field) and MSI/DISCOVER97 (ESFF force field). mn-12S2O2 was investigated experimentally by X-ray analysis and 1D and 2D NMR spectroscopy in solution and the complex formation was studied by 1H, 13C and 195Pt NMR titration experiments, respectively. S-inversion was also investigated in order to determine the ring corresponding interconversional barriers. Different orientations of the macrocyclic ring system mn-18S2O4 and of its transition states are shown.

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Authors and Affiliations

  1. Institut für Organische Chemie und Strukturanalytik, Universität Potsdam, Am Neuen Palais 10, D-14469 Potsdam, Germany. E-mail: manuela@serv.chem.uni-potsdam.de, DE

    Manuela Grotjahn, Norbert Jäger & Erich Kleinpeter

  2. Fachbereich Chemie, Universität Rostock, Buchbinderstr. 9, D-18051 Rostock, Germany, DE

    Hans-Joachim Drexler & Hans-Jürgen Holdt

Authors
  1. Manuela Grotjahn
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  2. Norbert Jäger
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  3. Hans-Joachim Drexler
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  4. Hans-Jürgen Holdt
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  5. Erich Kleinpeter
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Grotjahn, M., Jäger, N., Drexler, HJ. et al. Molecular Modeling Study of the PtCl2 Complexes of Unsaturated S2On+1-Coronands: Dynamic Simulations and Investigation of the Ring Interconversion. J Mol Model 5, 72–77 (1999). https://doi.org/10.1007/s008940050106

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  • DOI: https://doi.org/10.1007/s008940050106

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