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Molecules
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New Insights into Intramolecular Hydrogen Bonds
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New Insights into Intramolecular Hydrogen Bonds

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Inorganic Chemistry".

Deadline for manuscript submissions: closed (17 February 2023) | Viewed by 6643

Special Issue Editor

Prof. Dr. Boris A. Kolesov

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Guest Editor
A.V. Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, 630090 Novosibirsk, Russia
Interests: Raman and IR spectra of chemical compounds; strong hydrogen bonds; tautomerism; anharmonicity; temperature dependence of vibrational spectra

Special Issue Information

Dear Colleagues,

The importance of the hydrogen bond in chemistry and in the existence of life itself on Earth cannot be overestimated. It is suffice to recall its role in the formation of biological structures, ice, and liquid water. Notwithstanding the enormous efforts of academic researchers over the past 100 years, understanding the nature of the H-bond is still a serious problem. This is most relevant for strong hydrogen bonds in chemistry, examples of which are not as numerous as weak and medium bonds. The work of recent years on the role of quantum uncertainty of the proton on the H-bond has significantly advanced the solution of this problem, but the findings need experimental confirmation. This is especially true of the intramolecular hydrogen bond, where its characteristics can be influenced by the effects of electron density delocalization in adjacent aromatic rings as well as in cycles of which the intramolecular H-bond itself is a part. This Special Issue aims to provide selected articles on theoretical and experimental advances in the description of intramolecular hydrogen bonding and the role of aromatization effects in strong bond formation.

Potential topics include, but are not limited to:

  • Experimental studies of various types of intramolecular H-bonds (O–H–O, N–H–O, etc.);
  • Vibrational spectra of systems with intramolecular H-bonds at different temperatures;
  • Dependence of the structural parameters of the intramolecular H-bond on the temperature and energy of the bond itself;
  • Theoretical and experimental studies of the effects of aromatization in the structure of molecules on the characteristics of intramolecular H-bonds

Prof. Dr. Boris A. Kolesov
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

  • intramolecular hydrogen bonds
  • bond formation
  • vibrational spectra
  • NMR spectra
  • quantum-mechanical calculations
  • aromatization
  • structure

Published Papers (3 papers)

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Research

23 pages, 14943 KiB  
Article
Molecular Dynamics Study of Clathrate-like Ordering of Water in Supersaturated Methane Solution at Low Pressure
by Rodion V. Belosludov, Kirill V. Gets, Ravil K. Zhdanov, Yulia Y. Bozhko, Vladimir R. Belosludov, Li-Jen Chen and Yoshiyuki Kawazoe
Molecules 2023, 28(7), 2960; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules28072960 - 26 Mar 2023
Cited by 2 | Viewed by 1563
Abstract
Using molecular dynamics, the evolution of a metastable solution for “methane + water” was studied for concentrations of 3.36, 6.5, 9.45, 12.2, and 14.8 mol% methane at 270 K and 1 bar during 100 ns. We have found the intriguing behavior of the [...] Read more.
Using molecular dynamics, the evolution of a metastable solution for “methane + water” was studied for concentrations of 3.36, 6.5, 9.45, 12.2, and 14.8 mol% methane at 270 K and 1 bar during 100 ns. We have found the intriguing behavior of the system containing over 10,000 water molecules: the formation of hydrate-like structures is observed at 6.5 and 9.45 mol% concentrations throughout the entire solution volume. This formation of “blobs” and the following amorphous hydrate were studied. The creation of a metastable methane solution through supersaturation is the key to triggering the collective process of hydrate formation under low pressure. Even the first stage (0–1 ns), before the first fluctuating cavities appear, is a collective process of H-bond network reorganization. The formation of fluctuation cavities appears before steady hydrate growth begins and is associated with a preceding uniform increase in the water molecule’s tetrahedrality. Later, the constantly presented hydrate cavities become the foundation for a few independent hydrate nucleation centers, this evolution is consistent with the labile cluster and local structure hypotheses. This new mechanism of hydrogen-bond network reorganization depends on the entropy of the cavity arrangement of the guest molecules in the hydrate lattice and leads to hydrate growth. Full article
(This article belongs to the Special Issue New Insights into Intramolecular Hydrogen Bonds)
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14 pages, 4705 KiB  
Article
Undirected C-H Bond Activation in Aluminium Hydrido Enaminonates
by Chijioke Kingsley Amadi, Ufuk Atamtürk, Andreas Lichtenberg, Aida Raauf and Sanjay Mathur
Molecules 2023, 28(5), 2137; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules28052137 - 24 Feb 2023
Viewed by 1520
Abstract
Two new aluminium hydrido complexes were synthesized by reacting AlH3 with the enaminone ligand N-(4,4,4-trifluorobut-1-en-3-on)-6,6,6-trifluoroethylamine (HTFB-TFEA) in different molar ratios to obtain mono- and di-hydrido-aluminium enaminonates. Both air and moisture sensitive compounds could be purified via sublimation under reduced pressure. The spectroscopic [...] Read more.
Two new aluminium hydrido complexes were synthesized by reacting AlH3 with the enaminone ligand N-(4,4,4-trifluorobut-1-en-3-on)-6,6,6-trifluoroethylamine (HTFB-TFEA) in different molar ratios to obtain mono- and di-hydrido-aluminium enaminonates. Both air and moisture sensitive compounds could be purified via sublimation under reduced pressure. The spectroscopic analysis and structural motif of the monohydrido compound [H-Al(TFB-TBA)2] (3) showed a monomeric 5-coordinated Al(III) centre bearing two chelating enaminone units and a terminal hydride ligand. However, the dihydrido compound exhibited a rapid C-H bond activation and C-C bond formation in the resulting compound [(Al-TFB-TBA)-HCH2] (4a), which was confirmed by single crystal structural data. The intramolecular hydride shift involving the migration of a hydride ligand from aluminium centre to the alkenyl carbon of the enaminone ligand was probed and verified by multi-nuclear spectral studies (1H,1H NOESY, 13C, 19F, and 27Al NMR). Full article
(This article belongs to the Special Issue New Insights into Intramolecular Hydrogen Bonds)
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19 pages, 2005 KiB  
Article
NH Stretching Frequencies of Intramolecularly Hydrogen-Bonded Systems: An Experimental and Theoretical Study
by Poul Erik Hansen, Mohammad Vakili, Fadhil S. Kamounah and Jens Spanget-Larsen
Molecules 2021, 26(24), 7651; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26247651 - 17 Dec 2021
Cited by 13 | Viewed by 2842
Abstract
The vibrational NH stretching transitions in secondary amines with intramolecular NH···O hydrogen bonds were investigated by experimental and theoretical methods, considering a large number of compounds and covering a wide range of stretching wavenumbers. The assignment of the NH stretching transitions in the [...] Read more.
The vibrational NH stretching transitions in secondary amines with intramolecular NH···O hydrogen bonds were investigated by experimental and theoretical methods, considering a large number of compounds and covering a wide range of stretching wavenumbers. The assignment of the NH stretching transitions in the experimental IR spectra was, in several instances, supported by measurement of the corresponding ND wavenumbers and by correlation with the observed NH proton chemical shifts. The observed wavenumbers were correlated with theoretical wavenumbers predicted with B3LYP density functional theory, using the basis sets 6-311++G(d,p) and 6-31G(d) and considering the harmonic as well as the anharmonic VPT2 approximation. Excellent correlations were established between observed wavenumbers and calculated harmonic values. However, the correlations were non-linear, in contrast to the results of previous investigations of the corresponding OH···O systems. The anharmonic VPT2 wavenumbers were found to be linearly related to the corresponding harmonic values. The results provide correlation equations for the prediction of NH stretching bands on the basis of standard B3LYP/6-311++G(d,p) and B3LYP/6-31G(d) harmonic analyses, with standard deviations close to 38 cm−1. This is significant because the full anharmonic VPT2 analysis tends to be impractical for large molecules, requiring orders of magnitude more computing time than the harmonic analysis. Full article
(This article belongs to the Special Issue New Insights into Intramolecular Hydrogen Bonds)
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