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Structure, Stability, Electronic Properties and NMR-Shielding of the Cucurbit[6]uril-Spermine-Complex

  • Geometries, stabilities, electronic properties and NMR-shielding of cucurbit[6]uril–spermine host-ligand complexes are investigated with DFT calculations and compared to experimental results. Cucurbit[6]uril and spermine can form complexes with two different minimum energy geometries and corresponding characteristic differences in NMR shielding. The energetically preferred complex geometry has a perfect inversion symmetry and its proton NMR shielding agrees very well with experimental results. The cucurbit[6]uril host molecule shows a distinct geometrical flexibility in ligand binding which allows an induced fit of the spermine ligand. The energetic barrier for the rotation of spermine in the favourable complex is approximated to be in the order of a few kilocalories per mole.

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Author:H.-J. Buschmann, A. Wego, Achim Zielesny, E. Schollmeyer
Parent Title (English):Journal of inclusion phenomena and macrocyclic chemistry
Document Type:Article
Date of Publication (online):2020/01/28
Year of first Publication:2006
Publishing Institution:Westfälische Hochschule Gelsenkirchen Bocholt Recklinghausen
Release Date:2020/01/28
First Page:241
Last Page:246
Departments / faculties:Institute / Westfälisches Institut für Gesundheit
Licence (German):License LogoEs gilt das Urheberrechtsgesetz

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