A MOLECULAR-DYNAMICS SIMULATION OF THE COMPLEX-FORMATION BETWEEN METHYL (R)/(S)-2-CHLOROPROPIONATE AND HEPTAKIS(3-O-ACETYL-2,6-DI-O-PENTYL)-BETA-CYCLODEXTRIN

被引：32

作者：

KOHLER, JEH ^{[1
]}

HOHLA, M ^{[1
]}

RICHTERS, M ^{[1
]}

KONIG, WA ^{[1
]}

机构：

[1] UNIV HAMBURG,INST ORGAN CHEM,D-20146 HAMBURG,GERMANY

来源：

CHEMISCHE BERICHTE | 1994年 / 127卷 / 01期

关键词：

HOST-GUEST COMPLEXES; MOLECULAR-DYNAMICS (MD) SIMULATION; ENANTIOSELECTIVE GAS CHROMATOGRAPHY; CYCLODEXTRINS;

D O I：

10.1002/cber.19941270120

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The energies of complexation of methyl (R)/(S)-2-chloropropionate [(R)/(S)-2] with heptakis(3-O-acetyl-2,6-di-O-pentyl)-beta-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 resuits correspond to the experimental findings from enantioselective gas chromatography.

引用

页码：119 / 126

页数：8

共 12 条

[1] TOPOGRAPHY OF CYCLODEXTRIN INCLUSION COMPLEXES .20. CIRCULAR AND FLIP-FLOP HYDROGEN-BONDING IN BETA-CYCLODEXTRIN UNDECAHYDRATE - A NEUTRON-DIFFRACTION STUDY [J].