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A Molecular‐Dynamics Simulation of the Complex Formation between Methyl ( R )/( S )‐2‐Chloropropionate and Heptakis(3‐ O ‐acetyl‐2,6‐di‐ O ‐pentyl)‐β‐cyclodextrin
Author(s) -
Köhler Jutta E. H.,
Hohla Manfred,
Richters Martina,
König Wilfried A.
Publication year - 1994
Publication title -
chemische berichte
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 0009-2940
DOI - 10.1002/cber.19941270120
Subject(s) - chemistry , molecular dynamics , stereochemistry , enantioselective synthesis , cyclodextrin , molecular model , computational chemistry , organic chemistry , catalysis
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.