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Beilstein J. Org. Chem. 2013, 9, 118–134, doi:10.3762/bjoc.9.15
Graphical Abstract
Figure 1: Crystal structure of heptakis(6-O-triisopropylsilyl)-β-cyclodextrin benzene pyrene solvate; [C105H2...
Figure 2: The two AM1-optimised stable conformers of BCDO23rO6l with benzene in a parallel (a and b) and vert...
Figure 3: (a) AM1 calculated IR spectra of BCDO23rO6l empty and (b) the BCDO23rO6l/benzene inclusion complex ...
Figure 4: The lowest energy empty conformer BCDO23rO6l, COSMO-RS structure optimised with BP/TZVP-DISP3 (solv...
Figure 5: The lowest energy complex conformer BCDO23rO6l/benzene; benzene occupies an oblique position inside...
Figure 6: σ-Profiles of the COSMO-RS method for the four empty β-CD models and benzene (BP/TZVP-DISP3 method)....
Figure 7: σ-Potentials of the COSMO-RS method for the four empty β-CD models and benzene (BP/TZVP-DISP3 metho...
Figure 8: a: BCDcry (MD starting structure with Compass-Etot = 389.99 kcal mol−1 and 14 hydrogen bonds with a...
Figure 9: a: BCDO23rO6l (MD starting structure with Compass-Etot = 221.52 kcal mol−1 and 28 hydrogen bonds wi...
Figure 10: a: BCDO23rO6r (MD starting structure with Compass-Etot = 217.25 kcal mol−1 and 28 hydrogen bonds wi...
Figure 11: Distance plots from the MD trajectories of 500 ps each (x axis) for β-CD/benzene complex at differe...
Figure 12: Three structures from the MD trajectory at 300 K: a: benzene left the β-CD at the O23 side; b: β-CD...
Figure 13: β-CD/benzene complex energy diagram (Forcite analysis – Hamiltonian) of the MD trajectory at 290 K.