Molecular modeling study of structures, Hirschfield surface, NBO, AIM, RDG, IGM and 1HNMR of thymoquinone/hydroxypropyl-β-cyclodextrin inclusion complex from QM calculations

• Published in: Journal of molecular structure Vol. 1249; p. 131565
• Main Authors: Rayene, Kadri, Imane, Djellala, Abdelaziz, Bouhadiba, Leila, Nouar, Fatiha, Madi, Abdelkrim, Guendouzi, Bouzid, Gassoumi, Ismahan, Lafifi, Brahim, Houari, Rabah, Oumeddour
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 05.02.2022
• Subjects: Dispersion correction; Hirshfeld surface; IGM; inclusion complex; QTAIM; RDG; inclusion complex; Dispersion correction; RDG; QTAIM; IGM; Hirshfeld surface

•PM6-DH2 and DFT-D were applied to study thymoquinone@HPβ-CD.•Energies and thermodynamic parameters were calculated.•Chemical reactivity and hirshfeld surface have been investigated.•The nature of intermolecular interactions are understand by NBO, QTAIM, RDG-IGM analyses. In this work, the thymoquin...