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Structures and Dynamics of Complex Guest Molecules in Confinement, Revealed by Solid-State NMR, Molecular Dynamics, and Calorimetry

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, 2024, 29 (7)
doi: 10.26083/tuprints-00027338
Article, Secondary publication, Publisher's Version

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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: Secondary publication
Title: Structures and Dynamics of Complex Guest Molecules in Confinement, Revealed by Solid-State NMR, Molecular Dynamics, and Calorimetry
Language: English
Date: 13 May 2024
Place of Publication: Darmstadt
Year of primary publication: 8 April 2024
Place of primary publication: Basel
Publisher: MDPI
Journal or Publication Title: Molecules
Volume of the journal: 29
Issue Number: 7
Collation: 26 Seiten
DOI: 10.26083/tuprints-00027338
URL / URN: https://tuprints.ulb.tu-darmstadt.de/27338
Corresponding Links:
Origin: Secondary publication DeepGreen
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
Status: Publisher's Version
URN: urn:nbn:de:tuda-tuprints-273386
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: 13 May 2024 13:37
Last Modified: 14 May 2024 06:41
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