Investigation of the inclusion complex of tolfenamic acid with beta-cyclodextrin: Geometry and NBO analysis

摘要

Quantum chemical calculations were carried out to investigate geometry and driving forces for inclusion complexes of tolfenamic acid (TA) into beta-CD (at 1:1 stoichiometry). Two possible orientations of TA in the beta-CD cavity were considered. Both PM3MM and ONIOM2 method evidence that TA is encapsulated in the beta-CD cavity for A and B orientation. Finally, charge transfer between the donor and acceptor orbitals of each TA and beta-CD play an important role to stabilize the inclusion complex. (C) 2014 Academie des sciences. Published by Elsevier Masson SAS. All rights reserved.