Haro Mares, Nadia B. ; Döller, Sonja C. ; Wissel, Till ; Hoffmann, Markus ; Vogel, Michael ; Buntkowsky, Gerd (2024)
Structures and dynamics of complex guest molecules in confinement, revealed by solid-state NMR, molecular dynamics, and calorimetry.
In: Molecules, 29 (7)
doi: 10.3390/molecules29071669
Article, Bibliographie
This is the latest version of this item.
Abstract
This review gives an overview of current trends in the investigation of confined molecules such as water, small and higher alcohols, carbonic acids, ethylene glycol, and non-ionic surfactants, such as polyethylene glycol or Triton-X, as guest molecules in neat and functionalized mesoporous silica materials employing solid-state NMR spectroscopy, supported by calorimetry and molecular dynamics simulations. The combination of steric interactions, hydrogen bonds, and hydrophobic and hydrophilic interactions results in a fascinating phase behavior in the confinement. Combining solid-state NMR and relaxometry, DNP hyperpolarization, molecular dynamics simulations, and general physicochemical techniques, it is possible to monitor these confined molecules and gain deep insights into this phase behavior and the underlying molecular arrangements. In many cases, the competition between hydrogen bonding and electrostatic interactions between polar and non-polar moieties of the guests and the host leads to the formation of ordered structures, despite the cramped surroundings inside the pores.
Item Type: | Article |
---|---|
Erschienen: | 2024 |
Creators: | Haro Mares, Nadia B. ; Döller, Sonja C. ; Wissel, Till ; Hoffmann, Markus ; Vogel, Michael ; Buntkowsky, Gerd |
Type of entry: | Bibliographie |
Title: | Structures and dynamics of complex guest molecules in confinement, revealed by solid-state NMR, molecular dynamics, and calorimetry |
Language: | English |
Date: | 8 April 2024 |
Place of Publication: | Basel |
Publisher: | MDPI |
Journal or Publication Title: | Molecules |
Volume of the journal: | 29 |
Issue Number: | 7 |
Collation: | 26 Seiten |
DOI: | 10.3390/molecules29071669 |
Corresponding Links: | |
Abstract: | This review gives an overview of current trends in the investigation of confined molecules such as water, small and higher alcohols, carbonic acids, ethylene glycol, and non-ionic surfactants, such as polyethylene glycol or Triton-X, as guest molecules in neat and functionalized mesoporous silica materials employing solid-state NMR spectroscopy, supported by calorimetry and molecular dynamics simulations. The combination of steric interactions, hydrogen bonds, and hydrophobic and hydrophilic interactions results in a fascinating phase behavior in the confinement. Combining solid-state NMR and relaxometry, DNP hyperpolarization, molecular dynamics simulations, and general physicochemical techniques, it is possible to monitor these confined molecules and gain deep insights into this phase behavior and the underlying molecular arrangements. In many cases, the competition between hydrogen bonding and electrostatic interactions between polar and non-polar moieties of the guests and the host leads to the formation of ordered structures, despite the cramped surroundings inside the pores. |
Uncontrolled Keywords: | confinement, NMR, molecular dynamics, mesoporous silica |
Identification Number: | Artikel-ID: 1669 |
Additional Information: | This article belongs to the Special Issue Gulliver in the Country of Lilliput: An Interplay of Noncovalent Interactions (Volume II) |
Classification DDC: | 500 Science and mathematics > 530 Physics 500 Science and mathematics > 540 Chemistry |
Divisions: | 05 Department of Physics 05 Department of Physics > Institute for Condensed Matter Physics 07 Department of Chemistry 07 Department of Chemistry > Eduard Zintl-Institut 07 Department of Chemistry > Eduard Zintl-Institut > Physical Chemistry |
Date Deposited: | 14 May 2024 06:42 |
Last Modified: | 14 May 2024 09:07 |
PPN: | 518252655 |
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Structures and Dynamics of Complex Guest Molecules in Confinement, Revealed by Solid-State NMR, Molecular Dynamics, and Calorimetry. (deposited 13 May 2024 13:37)
- Structures and dynamics of complex guest molecules in confinement, revealed by solid-state NMR, molecular dynamics, and calorimetry. (deposited 14 May 2024 06:42) [Currently Displayed]
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