Molecular dynamics of a Schiff base tetramacrocycle studied by NMR and MD simulations.

Grohmann A, Lanig H, Bauer W, Schmidt S, Heinemann FW (2000)

Publication Status: Published

Publication Type: Journal article, Original article

Publication year: 2000

Journal

Journal of Molecular Modeling Springer Verlag (Germany)

Publisher: SPRINGER VERLAG

Book Volume: 6

Pages Range: 119-125

Journal Issue: 2

DOI: 10.1007/PL00010723

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 greater than or equal to 100 degrees C, the H-1-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.

Authors with CRIS profile

Harald Lanig Zentralinstitut für Scientific Computing (ZISC) Walter Bauer Lehrstuhl für Organische Chemie II Frank Wilhelm Heinemann Lehrstuhl für Anorganische und Allgemeine Chemie

How to cite

APA:

Grohmann, A., Lanig, H., Bauer, W., Schmidt, S., & Heinemann, F.W. (2000). Molecular dynamics of a Schiff base tetramacrocycle studied by NMR and MD simulations. Journal of Molecular Modeling, 6(2), 119-125. https://doi.org/10.1007/PL00010723

MLA:

Grohmann, Andreas, et al. "Molecular dynamics of a Schiff base tetramacrocycle studied by NMR and MD simulations." Journal of Molecular Modeling 6.2 (2000): 119-125.

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