ISSN:
0009-2940
Keywords:
Host-guest complexes
;
Molecular-dynamics (MD) simulation
;
Enantioselective gas chromatography
;
Cyclodextrins
;
Chemistry
;
Inorganic Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The energies of complexation of methyl (R)/(S)-2-chloropropionate [(R)/(S)-2] with heptakis(3-O-acetyl-2,6-di-O-pentyl)-β-cyclodextrin (1) and the structures of the corresponding complexes were determined by molecular-dynamcis (MD) simulations at 300 and 333 K. The geometry of the complexes, the conformations of complexed and uncomplexed 1 and (R)/(S)-2 and the closest H-H distances between host and guest in the complexes were determined from the trajectories. The results correspond to the experimental findings from enantioselective gas chromatography.
Additional Material:
9 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/cber.19941270120
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