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Hydrogen Bond and Intramolecular Force
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Hydrogen Bond and Intramolecular Force

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

Deadline for manuscript submissions: closed (28 February 2024) | Viewed by 3113

Special Issue Editor

Dr. Mark Sigalov

E-Mail Website
Guest Editor
Department of Chemistry, Ben-Gurion University of the Negev, Beer-Sheva 84105, Israel
Interests: chemistry of chalcones; heterocyclic compounds; hydrogen bonding; NMR spectroscopy; electronic effects; theoretical organic chemistry; stereochemistry

Special Issue Information

Dear Colleagues,

Intramolecular forces, also known as intramolecular interactions, are the forces that arise within a molecule. They are responsible for holding atoms together in the molecule.

The role and importance of hydrogen bonding in chemistry, biology, and material science cannot be overestimated. For organic molecules, it can be a determining factor of their structure both in the crystal and in solution due to the ability of hydrogen bonds to drastically change the reactivity and relative stability of the isomers, tautomers, or conformers up to the inversion. Classification of hydrogen bonds is incredibly diverse. Energetically, they are divided into strong, moderate, and weak ones. From a structural point of view, hydrogen bonds can be classified into two-center (regular), three-center, and multicenter (bifurcate and polyfurcate), intra- or intermolecular, symmetrical  or nonsymmetrical, linear (mainly intermolecular) or angular (mainly intramolecular) hydrogen bonds. Regarding their spectral manifestation, the red shifting (normally for NH and OH hydrogen bonds) and blue shifting (mostly for CH hydrogen bonds) hydrogen bonds are known.

Hydrogen bonding is the most important process of vital activity and intermolecular interaction—this applies to both the structure of proteins and polypeptides and the penetration of molecules through the cell membrane.

This Special Issue on “Hydrogen Bond and Intramolecular Force” aims to accommodate new findings and trends in the chemistry of hydrogen bonding, their connections with changes of intramolecular electrostatic forces, structural parameters, and spectral properties. Contributions can be presented in the form of full research articles, short communications, or reviews.

Dr. Mark Sigalov
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

  • hydrogen bond
  • intramolecular forces
  • proton affinity
  • acidity
  • molecular electrostatic potential
  • molecular docking

Published Papers (3 papers)

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Research

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12 pages, 19578 KiB  
Article
Study of Molecular Dimer Morphology Based on Organic Spin Centers: Nitronyl Nitroxide Radicals
by Dongdong Wei, Yongliang Qin, Zhipeng Xu, Hui Liu, Ranran Chen, Yang Yu and Di Wang
Molecules 2024, 29(9), 2042; https://doi.org/10.3390/molecules29092042 - 28 Apr 2024
Viewed by 517
Abstract
In this work, in order to investigate the short-range interactions between molecules, the spin-magnetic unit nitronyl nitroxide (NN) was introduced to synthesize self-assembly single radical molecules with hydrogen bond donors and acceptors. The structures and magnetic properties were extensively investigated and characterized by [...] Read more.
In this work, in order to investigate the short-range interactions between molecules, the spin-magnetic unit nitronyl nitroxide (NN) was introduced to synthesize self-assembly single radical molecules with hydrogen bond donors and acceptors. The structures and magnetic properties were extensively investigated and characterized by UV-Vis absorption spectroscopy, electron paramagnetic resonance (EPR), and superconducting quantum interference devices (SQUIDs). Interestingly, it was observed that the single molecules can form two different dimers (ring-closed dimer and “L”-type dimer) in different solvents, due to hydrogen bonding, when using EPR to track the molecular spin interactions. Both dimers exhibit ferromagnetic properties (for ring-closed dimer, J/kB = 0.18 K and ΔES−T = 0.0071 kcal/mol; for “L”-type dimer, the values were J/kB = 9.26 K and ΔES−T = 0.037 kcal/mol). In addition, the morphologies of the fibers formed by the two dimers were characterized by transmission electron microscopy (TEM) and atomic force microscopy (AFM). Full article
(This article belongs to the Special Issue Hydrogen Bond and Intramolecular Force)
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12 pages, 5250 KiB  
Article
Effects of Hydrogen Bonds between Ethoxylated Alcohols and Sodium Oleate on Collecting Performance in Flotation of Quartz
by Na Zhang, Jiajia Li, Jue Kou and Chunbao Sun
Molecules 2023, 28(19), 6945; https://doi.org/10.3390/molecules28196945 - 6 Oct 2023
Viewed by 975
Abstract
Hydrogen bonds play an important role in the interaction between surfactants. In this study, the effect of three different ethoxylated alcohols (OP-10, NP-10, AEO-9) on the collecting behavior of sodium oleate (NaOL) in the flotation of quartz was investigated. To explore the mechanism, [...] Read more.
Hydrogen bonds play an important role in the interaction between surfactants. In this study, the effect of three different ethoxylated alcohols (OP-10, NP-10, AEO-9) on the collecting behavior of sodium oleate (NaOL) in the flotation of quartz was investigated. To explore the mechanism, the hydrogen bond between ethoxylated alcohols and NaOL was analyzed using molecular dynamics (MD) simulation. The results showed that ethoxylated alcohols promoted the collecting performance of NaOL and reduced the dosage of the activator CaO and the collector NaOL in the flotation of quartz. The Zeta potential measurement illustrated that ethoxylated alcohols promoted the adsorption of OL− on the activated quartz surface and the degree of promotion was in the order of OP-10 > NP-10 > AEO-9. The MD simulation results showed that a hydrogen bond presented between ethoxylated alcohols and OL−. Due to the hydrogen bond between the ethoxylated alcohols and OL−, the attraction force between OL− and the quartz surface increased with the addition of ethoxylated alcohols in the order of OP-10 > NP-10 > AEO-9 based on the MD simulation results. As the result, the addition of ethoxylated alcohols increased the adsorption density of OL− on the activated quartz surface, which explained the promotion of the collecting performance of OL− in the flotation of quartz. Full article
(This article belongs to the Special Issue Hydrogen Bond and Intramolecular Force)
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Review

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30 pages, 6375 KiB  
Review
Symmetry of Hydrogen Bonds: Application of NMR Method of Isotopic Perturbation and Relevance of Solvatomers
by Charles L. Perrin
Molecules 2023, 28(11), 4462; https://doi.org/10.3390/molecules28114462 - 31 May 2023
Cited by 1 | Viewed by 1070
Abstract
Short, strong, symmetric, low-barrier hydrogen bonds (H-bonds) are thought to be of special significance. We have been searching for symmetric H-bonds by using the NMR technique of isotopic perturbation. Various dicarboxylate monoanions, aldehyde enols, diamines, enamines, acid–base complexes, and two sterically encumbered enols [...] Read more.
Short, strong, symmetric, low-barrier hydrogen bonds (H-bonds) are thought to be of special significance. We have been searching for symmetric H-bonds by using the NMR technique of isotopic perturbation. Various dicarboxylate monoanions, aldehyde enols, diamines, enamines, acid–base complexes, and two sterically encumbered enols have been investigated. Among all of these, we have found only one example of a symmetric H-bond, in nitromalonamide enol, and all of the others are equilibrating mixtures of tautomers. The nearly universal lack of symmetry is attributed to the presence of these H-bonded species as a mixture of solvatomers, meaning isomers (or stereoisomers or tautomers) that differ in their solvation environment. The disorder of solvation renders the two donor atoms instantaneously inequivalent, whereupon the hydrogen attaches to the less well solvated donor. We therefore conclude that there is no special significance to short, strong, symmetric, low-barrier H-bonds. Moreover, they have no heightened stability or else they would have been more prevalent. Full article
(This article belongs to the Special Issue Hydrogen Bond and Intramolecular Force)
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