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

Rayene Kadri, Imane Djellala, Abdelaziz Bouhadiba, Nouar Leila, Madi Fatiha, Abdelkrim Guendouzi, Bouzid Gassoumi, Lafifi Ismahan, Houari Brahim, Rabah Oumeddour

2021Journal of Molecular Structure48 citationsDOI

Topics & Concepts

Chemistryvan der Waals forceNatural bond orbitalHydrogen bondIntermolecular forceThymoquinoneComputational chemistryDensity functional theoryPolarizable continuum modelPartial chargePolarizabilityCrystallographyPhysical chemistryMoleculeSolvationOrganic chemistryAntioxidantNigella sativa pharmacological applicationsBioactive Compounds and Antitumor AgentsFree Radicals and Antioxidants
Molecular modeling study of structures, Hirschfield surface, NBO, AIM, RDG, IGM and 1HNMR of thymoquinone/hydroxypropyl-β-cyclodextrin inclusion complex from QM calculations | Litcius