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• W2016457025 abstract "The affinity of bambus[6]uril (BU[6]) towards halides (X− = F−, Cl−, Br−, I−) is investigated employing the DFT/GIAO approach with B3LYP and M06-2X, and double- (LANL2DZ, MIDI!) and triple-ξ (6-311++G(d,p)) basis sets. Calculations with B3LYP/LANL2DZ are conducted in the gas phase and in the presence of methanol as solvent employing discrete (two and six molecules) and continuum-discrete models. B3LYP has proven to outperform the behavior of M06-2X. The observed affinity in going from chloride to iodide is correctly described with B3LYP/LANL2DZ in the gas phase: these anions are hosted preferentially in the order I− > Br− > Cl−. However, fluoride emerged as the preferred guest in contraposition to the experimental findings. The inclusion of the solvent or the use of large basis, rather to improve the result of affinity in the gas phase, worsens it. Finally, B3LYP/LANL2DZ/GIAO in the gas phase is recommended as a tool to assist experimentalists in studying relative affinities in encapsulation processes of similar guests keeping the computational cost very low." @default.
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• W2016457025 date "2015-07-01" @default.
• W2016457025 modified "2023-09-27" @default.
• W2016457025 title "Relative affinity of bambus[6]uril towards halide ions: A DFT/GIAO approach in the gas phase, and in the presence of the solvent employing discrete and discrete-continuum models" @default.
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• W2016457025 doi "https://doi.org/10.1016/j.comptc.2015.03.028" @default.
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