THERMODYNAMIC AND REACTIVITY ASPECT OF β-CYCLODEXTRINE INCLUSION COMPLEXES WITH COUMARIN DERIVATIVES

In this study, the thermodynamic and reactivity characteristics of coumarin-derived ligand inclusion complexes with βCD were described, in addition to situ these ligands their changes complex cavity. For purpose, computational tools such as molecular docking, second order perturbative analysis (E2PERT), ONIOM2 (DFT/PM6) methods employed obtain global local indices, parameters, non-covalent interaction (NCI) analysis. As a result, it can be observed that are stable viable given ability form interactions, but formation is not spontaneous under modeling conditions. The indices show change chemical inside complex, demonstrating studied present AOX SET activity outside cavity, HAT mainly C1 C3 ligands.