Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
170279 | Comptes Rendus Chimie | 2015 | 6 Pages |
Abstract
Quantum chemical calculations were carried out to investigate geometry and driving forces for inclusion complexes of tolfenamic acid (TA) into β-CD (at 1:1 stoichiometry). Two possible orientations of TA in the β-CD cavity were considered. Both PM3MM and ONIOM2 method evidence that TA is encapsulated in the β-CD cavity for A and B orientation. Finally, charge transfer between the donor and acceptor orbitals of each TA and β-CD play an important role to stabilize the inclusion complex.
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Physical Sciences and Engineering
Chemical Engineering
Chemical Engineering (General)
Authors
Zekri Kamel Eddine, Madi Fatiha, Zaboub Amal, Nouar Leila, Merdes Rachid,