Absorption of Water Vapor by Bambus[6]uril and a Density Functional Theory Study of Its Aqua Complexes
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Turebayeva, P.; Guslyakov, A.N.; Novikova, S.A.; Khlebnikov, A.I.; Befus, E.A.; Meshcheryakov, E.P.; Bakibaev, A.A.; Kusepova, L.; Kassenova, N.; Sharipova, S.; et al. Absorption of Water Vapor by Bambus[6]uril and a Density Functional Theory Study of Its Aqua Complexes. Molecules 2023, 28, 7680. https://doi.org/10.3390/ molecules28237680
Аннотации
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.