Article ID Journal Published Year Pages File Type
5395029 Computational and Theoretical Chemistry 2011 7 Pages PDF
Abstract
► 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.
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Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Electronic structure, vibrational spectra and 1H NMR of halide ion (F−, Cl− and Br−) encapsulated bambus[6]uril from density functional theory
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