Host–Guest Inclusion Systems of Vanillic Acid into α-Cyclodextrin: Structures, Electronic Properties, QTAIM, NCI and IGM Analyses with Dispersion Corrected Calculations

Unveiling the synergy: a combined experimental and theoretical study of β-cyclodextrin with melatonin

“…Many computational standalone works provide results on the HOMO-LUMO orbitals and how they are modified by the complexation phenomenon, the binding energies of the host-guest system and structural information such as the hydrogen bonds distribution either of the CD alone or of the inclusion complex. [48][49][50][51][52][53] DFT calculations were also performed on systems involving other CDs, in particular, aand g-CDs with their suitable guest partners, [54][55][56][57][58] according to the size of the drug and the hole of the CD. Another strategy to further optimize the complexation/release mechanism of these systems is also to model various derivatized types of CDs, [59][60][61] by substituting -OH moieties with -OR chains.…”