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

Pana Turebayeva; Alexey N Guslyakov; Svetlana A Novikova; Andrei I Khlebnikov; Ekaterina A Befus; Evgeniy P Meshcheryakov; Abdigali A Bakibaev; Lyazat Kusepova; Nazira Kassenova; Sarzhan Sharipova; Rakhmetulla Yerkassov

doi:10.3390/molecules28237680

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

Molecules. 2023 Nov 21;28(23):7680. doi: 10.3390/molecules28237680.

Affiliations

¹ Department of Chemistry, L.N. Gumilyov Eurasian National University, Astana 010008, Kazakhstan.
² Faculty of Chemistry, National Research Tomsk State University, 634050 Tomsk, Russia.
³ Kizhner Research Center, Tomsk Polytechnic University, 634050 Tomsk, Russia.
⁴ Department of Chemistry and Biotechnology, Sh. Ualikhanov Kokshetau University, Kokshetau 020000, Kazakhstan.
⁵ Department of Pharmaceutical and Toxicological Chemistry, Pharmacognosy and Botany, Asfendiyarov Kazakh National Medical University, Almaty 050000, Kazakhstan.

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.

Keywords: DFT calculations; aqua complex; bambus[6]uril; water absorption; water desorption.

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

Authors

Affiliations

Abstract

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