Investigation of intermolecular interactions in inclusion complexes of pyroquilon with cucurbit[n]urils (n = 7,8) using DFT-D3 correction dispersion
Imane Djellala, Nouar Leila, Madi Fatiha, Abdelkrim Guendouzi, Cheriet Mouna, Lafifi Ismahan, Abdelazize Bouhadiba, Houari Brahim
Topics & Concepts
Chemical shiftDensity functional theoryChemistryComputational chemistryHydrogen bondValence (chemistry)Intermolecular forceMoleculeInteraction energyBasis setNon-covalent interactionsAtoms in moleculesHOMO/LUMOPhysical chemistryOrganic chemistryCrystallography and molecular interactionsRadioactive element chemistry and processingAdvanced Chemical Physics Studies