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Gulliver in the Country of Lilliput: An Interplay of Noncovalent...
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Gulliver in the Country of Lilliput: An Interplay of Noncovalent Interactions (Volume II)

A special issue of Molecules (ISSN 1420-3049).

Deadline for manuscript submissions: 31 May 2024 | Viewed by 2779

Special Issue Editor

Dr. Ilya G. Shenderovich

E-Mail Website
Guest Editor
Faculty of Chemistry and Pharmacy, University of Regensburg, 93040 Regensburg, Germany
Interests: noncovalent interactions; H-bond; soft matter; surface; porous materials; NMR
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Noncovalent interactions are the bridge between the ideal gas abstraction and the real world. In the past, most studies were limited to the analysis of the single strongest interaction in a molecular system under consideration, which was held responsible for the most important structural properties of the system. The current challenge is to go beyond this limitation.

The first edition of the Special Issue “Gulliver in the Country of Lilliput: An Interplay of Noncovalent Interactions” (2020) was very successful:

https://www.mdpi.com/1420-3049/26/1/158

It was published as a standalone book: https://www.mdpi.com/books/book/3554 .

The second edition of this Special Issue will collect ideas on how to study the interplay of noncovalent interactions in complex molecular systems, including the effects of cooperation and anti-cooperation, solvation, reaction fields, steric hindrance, intermolecular dynamics, and other weak but numerous impacts on molecular conformation, chemical reactivity, and condensed matter structure. Publications about the experimental manifestations of these effects or their theoretical analysis are cordially invited.

The following five leading contributions initiate this flow of ideas:

Prof. Dr. Martin Suhm (Georg-August-Universität Göttingen, Germany): "Vibrational spectroscopy of flavors: Microsolvation preferences of piperonal".

Prof. Dr. Jan Lundell (University of Jyväskylä, Finland): "Revisiting vibrational spectroscopy of the H2O...CO complex".

Prof. Dr. Chiara Cappelli (Scuola Normale Superiore Pisa, Italy): "Modeling H-bond in solvation".

Prof. Dr. Constantinos C. Stoumpo (University of Crete, Greece).

Prof. Dr. Rene Wugt Larsen and Dr. Dmytro Mihrin (Technical University of Denmark).

Dr. Ilya G. Shenderovich
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • noncovalent interactions
  • H-bond
  • halogen bonds
  • molecular recognition
  • IR and Raman spectroscopy
  • NMR
  • X-ray diffraction

Related Special Issue

Published Papers (3 papers)

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Research

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14 pages, 8297 KiB  
Article
Characteristics of Intermolecular Interactions between Encapsulated Molecules and the Lantern-Like Carcerand Superphanes
by Mirosław Jabłoński
Molecules 2024, 29(3), 601; https://doi.org/10.3390/molecules29030601 - 26 Jan 2024
Viewed by 503
Abstract
The main topic of the article is to provide the characteristics of individual intermolecular interactions present between three lantern-like superphanes and the H2O, NH3, HF, HCN, and MeOH molecules trapped inside them. Despite the large cavity, the freedom of [...] Read more.
The main topic of the article is to provide the characteristics of individual intermolecular interactions present between three lantern-like superphanes and the H2O, NH3, HF, HCN, and MeOH molecules trapped inside them. Despite the large cavity, the freedom of the trapped molecules is significantly limited by the presence of numerous interaction sites on the side chains of the superphane molecule. It is shown that the molecule trapped inside the superphane is stabilized mainly by only one or, less often, two strong hydrogen bonds involving the imino nitrogen atom, but QTAIM calculations also suggest the presence of many other intermolecular interactions, mainly hydrogen bonds involving imino or central hydrogen atoms from the side chains of the superphane molecule. Moreover, it is also shown that the structural simplification of the side chains does not significantly affect both the size of the superphane molecule and the obtained encapsulation energies, which is important in modeling this type of carceplexes. Noticeably, the parent superphane considered here was previously synthesized by the group of Qing He, so the results obtained will help in understanding this type and similar systems. Full article
(This article belongs to the Special Issue Gulliver in the Country of Lilliput: An Interplay of Noncovalent Interactions (Volume II))
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16 pages, 3877 KiB  
Article
Internal Vibrations of Pyridinium Cation in One-Dimensional Halide Perovskites and the Corresponding Halide Salts
by Anna Yu. Samsonova, Alena Yu. Mikheleva, Kirill M. Bulanin, Nikita I. Selivanov, Anton S. Mazur, Peter M. Tolstoy, Constantinos C. Stoumpos and Yury V. Kapitonov
Molecules 2024, 29(1), 78; https://doi.org/10.3390/molecules29010078 - 22 Dec 2023
Viewed by 809
Abstract
We investigate vibrations of the pyridinium cation PyH+ = C5H5NH+ in one-dimensional lead halide perovskites PyPbX3 and pyridinium halide salts PyHX (X− = I−, Br−), combining infrared absorption and Raman scattering [...] Read more.
We investigate vibrations of the pyridinium cation PyH+ = C5H5NH+ in one-dimensional lead halide perovskites PyPbX3 and pyridinium halide salts PyHX (X− = I−, Br−), combining infrared absorption and Raman scattering methods at room temperature. Internal vibrations of the cation were assigned based on density functional theory modeling. Some of the vibrational bands are sensitive to perovskite or the salt environment in the solid state, while halide substitution has only a minor effect on them. These findings have been confirmed by 1H, 13C and 207Pb solid-state nuclear magnetic resonance (NMR) experiments. Narrower vibrational bands in perovskites indicate less disorder in these materials. The splitting of NH-group vibrational bands in perovskites can be rationalized the presence of nonequivalent crystal sites for cations or by more exotic phenomena such as quantum tunneling transition between two molecular orientations. We have shown how organic cations in hybrid organic–inorganic crystals could be used as spectators of the crystalline environment that affects their internal vibrations. Full article
(This article belongs to the Special Issue Gulliver in the Country of Lilliput: An Interplay of Noncovalent Interactions (Volume II))
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Review

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26 pages, 6802 KiB  
Review
Structures and Dynamics of Complex Guest Molecules in Confinement, Revealed by Solid-State NMR, Molecular Dynamics, and Calorimetry
by Nadia B. Haro Mares, Sonja C. Döller, Till Wissel, Markus Hoffmann, Michael Vogel and Gerd Buntkowsky
Molecules 2024, 29(7), 1669; https://doi.org/10.3390/molecules29071669 - 08 Apr 2024
Viewed by 427
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 [...] Read more.
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. Full article
(This article belongs to the Special Issue Gulliver in the Country of Lilliput: An Interplay of Noncovalent Interactions (Volume II))
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