| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394938 | Computational and Theoretical Chemistry | 2011 | 7 Pages |
Abstract
⺠The inclusion interactions between PMβCD and enantiomers of (R/S)-EHB were simulated using PM3 and ONIOM methods. ⺠The binding geometries of the most stable (R/S)-EHB/PMβCD complexes obtained by ONIOM method are fully different. ⺠The (R)-EHB/PMβCD complex is more stable than (S)-EHB/PMβCD. ⺠The main driving forces are weak hydrogen bonding, dipole-dipole interaction, hydrophobic interaction, among others.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Jie-hua Shi, Ying Hu, Zuo-jing Ding,