| Autor: |
Todor Dudev, Tony Spassov |
| Jazyk: |
angličtina |
| Rok vydání: |
2024 |
| Předmět: |
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| Zdroj: |
Inorganics, Vol 12, Iss 4, p 110 (2024) |
| Druh dokumentu: |
article |
| ISSN: |
2304-6740 |
| DOI: |
10.3390/inorganics12040110 |
| Popis: |
The thermodynamic aspects of the process of inclusion complex formation between β-cyclodextrin (acting as a host) and gaseous substances (guests; N2O, CO2, NO2, SO2, HCN, CH4, CH3CH2CH3) are studied by employing well-calibrated and tested density functional theory (DFT) calculations. This study sheds new light on the intimate mechanism of the β-cyclodextrin/gas complex formation and answers several intriguing questions: how the polarity and size of the guest molecule influence the complexation thermodynamics; which process of encapsulation by the host macrocycle is more advantageous—insertion to the central cavity without hydration water displacement or guest binding accompanied by a displacement of water molecule(s); what the major factors governing the formation of the complex between β-cyclodextrin and gaseous substances are. The special role that the cluster of water molecules inside the host’s internal cavity plays in the encapsulation process is emphasized. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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