Electronic structure, vibrational spectra and 1H NMR of halide ion (F−, Cl− and Br−) encapsulated bambus[6]uril from density functional theory

► Molecular interactions between novel BU[6] host and X−@BU[6] (X = F, Cl, Br). ► Encapsulation of anionic guest influences 1H NMR of BU[6]. ► 'Frequency shift' of characteristic vibrations of BU[6] provide insights for host-guest interactions. ► Assessment of various functionals for predicting δH values. ► 1H NMR from B3LYP theory agrees better with experimental NMR data.