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Molecular Modeling of Inclusion Complexes Rohana Adnan
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Molecular Modeling of Inclusion Complexes
Rohana Adnan
Herein the study of inclusion complex of methyl red and cyclodextrins (?, ? and ?-CDs), were investigated using molecular modeling calculation and UV-Vis spectroscopy. The molecular modeling study adopted was docking using Autodock 4.2 software and quantum mechanics calculation using Gaussian 03 software. The UV-Vis spectroscopy results were found to be comparable with the quantum mechanics calculations performed using the semiempirical method PM3. The experimental data (UV, pH, Kb) show that ?-CD is the best host among the studied CD compounds in the following order: MR-?-CD » MR-?-CD » MR-?-CD. Keywords: inclusion complex, ?, ? and ?-cyclodextrins, methyl red.
| Media | Books Paperback Book (Book with soft cover and glued back) |
| Released | April 25, 2013 |
| ISBN13 | 9783659385223 |
| Publishers | LAP LAMBERT Academic Publishing |
| Pages | 84 |
| Dimensions | 150 × 5 × 225 mm · 143 g |
| Language | German |