TY  - JOUR
A1  - Buschmann, H.-J.
A1  - Wego, A.
A1  - Zielesny, Achim
A1  - Schollmeyer, E.
T1  - Structure, Stability, Electronic Properties and NMR-Shielding of the Cucurbit[6]uril-Spermine-Complex
T2  - Journal of inclusion phenomena and macrocyclic chemistry
N2  - 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.
Y1  - 2006
UR  - https://whge.opus.hbz-nrw.de/frontdoor/index/index/docId/3555
SN  - 0923-0750
VL  - 54
IS  - April
SP  - 241
EP  - 246
ER  -