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Molecular Dynamics of a Schiff Base Tetramacrocycle Studied by NMR and MD Simulations

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Abstract

Schiff base condensation of the pentadentate tetrapodal amine 1 with 2,6-diformyl-4-methylphenol 2 leads in a [3 + 6] condensation to a previously not described macrocycle 3 which shows C 3-symmetry. X-ray analysis shows a truncated cone shape for 3. At T ≥ 100°C, the 1H-ROESY/EXSY spectrum reveals pairwise exchange of corresponding sites, indicative of inversion of the whole molecule in an umbrella-like fashion. Molecular dynamics simulations support this hypothesis.

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Authors and Affiliations

  1. Institute of Inorganic Chemistry, University of Erlangen-Nürnberg, Egerlandstrasse 1, D-91058 Erlangen, Germany. Fax: +49-9131-8527367; E-mail: grohmann@anorganik.chemie.uni-erlangen.de, , , , , , DE

    Andreas Grohmann, Stefan Schmidt & Frank W. Heinemann

  2. Computer Chemistry Center, Institute of Organic Chemistry, Nägelsbachstrasse 25, D-91052 Erlangen, Germany, , , , , , DE

    Harald Lanig

  3. Institute of Organic Chemistry, University of Erlangen-Nürnberg, Henkestrasse 42, D-91054 Erlangen, Germany, , , , , , DE

    Walter Bauer

Authors
  1. Andreas Grohmann
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  2. Harald Lanig
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  3. Walter Bauer
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  4. Stefan Schmidt
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  5. Frank W. Heinemann
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Additional information

Received: 12 January 2000/ Accepted: 26 January 2000/ Published: 28 February 2000

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Grohmann, A., Lanig, H., Bauer, W. et al. Molecular Dynamics of a Schiff Base Tetramacrocycle Studied by NMR and MD Simulations. J Mol Model 6, 119–125 (2000). https://doi.org/10.1007/PL00010723

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  • DOI: https://doi.org/10.1007/PL00010723

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