| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5412705 | Journal of Molecular Liquids | 2011 | 6 Pages |
Abstract
⺠In the first part, we use the MM+ force field of molecular mechanics in order to research the lowest energy structure of the inclusion complex of β-CD /3-amino-5-nitrobenzisothiazole. ⺠In the second part, superior levels of calculations were made such PM3, AM1, single point HF and DFT calculations in order to approach the ideal geometry. ⺠Provide further insight into the different complexation properties of the guest molecule.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Nouar Leila, Haiahem Sakina, Abdelaziz Bouhadiba, Fatiha Madi,