Absorption of Water Vapor by Bambus[6]uril and a Density Functional Theory Study of Its Aqua Complexes-Reference-Cited by-同舟云学术

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

Published:2023-11-21 Issue:23 Volume:28 Page:7680
ISSN:1420-3049
Container-title:Molecules
language:en
Short-container-title:Molecules

Author:

Turebayeva Pana¹^ORCID,Guslyakov Alexey N.²^ORCID,Novikova Svetlana A.³,Khlebnikov Andrei I.³^ORCID,Befus Ekaterina A.²^ORCID,Meshcheryakov Evgeniy P.²^ORCID,Bakibaev Abdigali A.²^ORCID,Kusepova Lyazat¹^ORCID,Kassenova Nazira⁴^ORCID,Sharipova Sarzhan⁵,Yerkassov Rakhmetulla¹

Affiliation:

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.

Funder

Tomsk State University Development Program

Tomsk Polytechnic University Development Program

Publisher

MDPI AG

Subject

Chemistry (miscellaneous),Analytical Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Molecular Medicine,Drug Discovery,Pharmaceutical Science

Link

https://www.mdpi.com/1420-3049/28/23/7680/pdf

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