Absorption of Water Vapor by Bambus[6]uril and a Density Functional Theory Study of Its Aqua Complexes

Pana Turebayeva, Alexey N. Guslyakov, Svetlana Andreevna Novikova, Аndrei I. Khlebnikov, Ekaterina A. Befus, Evgeniy P. Meshcheryakov, А. А. Бакибаев, Lyazat Kusepova, Nazira Kassenova, Sarzhan Sharipova

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Rakhmetulla Yerkassov

Molecules, 2023

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DOI 10.3390/molecules28237680

Data confidence 85 high

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Abstract

The absorption/desorption of water vapor by bambus[6]uril (Bu[6]) has been studied. According to kinetic experiments, the absorption capacity of Bu[6] is 4 moles of water per 1 mole of Bu[6] with the absorption duration of 20 min and the complete desorption duration of 100 min. Experimental rate constants for water vapor absorption and desorption by Bu[6] have been determined to be 0.166 min−1 and 0.0221 min−1, respectively. The obtained results are in agreement with theoretical calculations using the DFT method. A hypothetical structure of bambus[6]uril tetrahydrate (Bu[6]·4H2O) has been proposed based on the experimental and DFT data.