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Molecules
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The Hydrogen Bond after a Century of Its Discovery
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The Hydrogen Bond after a Century of Its Discovery

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

Deadline for manuscript submissions: closed (31 July 2023) | Viewed by 3284

Special Issue Editors

Dr. Girolamo Casella

E-Mail Website
Guest Editor
Dipartimento di Scienze della Terra e del Mare (DiSTeM), Università degli Studi di Palermo, Palermo, Italy
Interests: DFT computational methods; spectroscopy; bond analysis; chemical kinetics; inorganic complexes
Special Issues, Collections and Topics in MDPI journals
Dr. Silvia Carlotto

E-Mail Website
Guest Editor
Department of Chemical Sciences (DiSC), University of Padova, Via F. Marzolo 1, 35131 Padova, Italy
Interests: chemical modelling
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

It has been a century since the publication of Lewis’s seminal papers (DOI: 10.1021/ja01452a015), in which the hydrogen bond was firstly proposed. Since then, this concept has represented one of the most intriguing intermolecular interactions; it plays a versatile role in disciplines such as chemistry, catalysts, materials, nanoscale sciences, and biochemistry, to name but a few, not to mention its fundamental role in DNA.

To celebrate this milestone anniversary, Molecules is pleased to announce the launch of a new Special Issue, entitled “The Hydrogen Bond after a Century of Its Discovery.”. This issue will cover both experimental and theoretical studies elucidating the hydrogen bond’s properties and its uses from both chemical and engineering approaches.

It is a pleasure to invite you to submit a manuscript to this Special Issue.  Articles, communications, and reviews are all welcome.

Dr. Girolamo Casella
Dr. Silvia Carlotto
Guest Editors

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
  • intermolecular interactions
  • hydrogen bond networks
  • supramolecular hydrogen-bonded frameworks
  • hydrogen-bonded structures
  • proton transfer processes

Published Papers (2 papers)

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Research

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18 pages, 2989 KiB  
Article
Hydrogen-Bond-Driven Peptide Nanotube Formation: A DFT Study
by Rubén D. Parra
Molecules 2023, 28(17), 6217; https://doi.org/10.3390/molecules28176217 - 24 Aug 2023
Viewed by 1186
Abstract
DFT calculations were carried out to examine geometries and binding energies of H-bond-driven peptide nanotubes. A bolaamphiphile molecule, consisting of two N-α amido glycylglycine head groups linked by either one CH2 group or seven CH2 groups, is used as a building [...] Read more.
DFT calculations were carried out to examine geometries and binding energies of H-bond-driven peptide nanotubes. A bolaamphiphile molecule, consisting of two N-α amido glycylglycine head groups linked by either one CH2 group or seven CH2 groups, is used as a building block for nanotube self-assembly. In addition to hydrogen bonds between adjacent carboxy or amide groups, nanotube formation is also driven by weak C-H· · ·O hydrogen bonds between a methylene group and the carboxy OH group, and between a methylene group and an amide O=C group. The intratubular O-H· · ·O=C hydrogen bonds account for approximately a third of the binding energies. Binding energies calculated with the wB97XD/DGDZVP method show that the hydrocarbon chains play a stabilizing role in nanotube self-assembly. The shortest nanotube has the length of a single monomer and a diameter than increases with the number of monomers. Lengthening of the tubular structure occurs through intertubular O-H· · ·O=C hydrogen bonds. The average intertubular O-H· · ·O=C hydrogen bond binding energy is estimated to change with the size of the nanotubes, decreasing slightly towards some plateau value near 15 kcal/mol according to the wB97XD/DGDZVP method. Full article
(This article belongs to the Special Issue The Hydrogen Bond after a Century of Its Discovery)
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Review

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20 pages, 1899 KiB  
Review
The Role of H-Bonds in the Excited-State Properties of Multichromophoric Systems: Static and Dynamic Aspects
by Elisa Fresch and Elisabetta Collini
Molecules 2023, 28(8), 3553; https://doi.org/10.3390/molecules28083553 - 18 Apr 2023
Viewed by 1566
Abstract
Given their importance, hydrogen bonds (H-bonds) have been the subject of intense investigation since their discovery. Indeed, H-bonds play a fundamental role in determining the structure, the electronic properties, and the dynamics of complex systems, including biologically relevant materials such as DNA and [...] Read more.
Given their importance, hydrogen bonds (H-bonds) have been the subject of intense investigation since their discovery. Indeed, H-bonds play a fundamental role in determining the structure, the electronic properties, and the dynamics of complex systems, including biologically relevant materials such as DNA and proteins. While H-bonds have been largely investigated for systems in their electronic ground state, fewer studies have focused on how the presence of H-bonds could affect the static and dynamic properties of electronic excited states. This review presents an overview of the more relevant progress in studying the role of H-bond interactions in modulating excited-state features in multichromophoric biomimetic complex systems. The most promising spectroscopic techniques that can be used for investigating the H-bond effects in excited states and for characterizing the ultrafast processes associated with their dynamics are briefly summarized. Then, experimental insights into the modulation of the electronic properties resulting from the presence of H-bond interactions are provided, and the role of the H-bond in tuning the excited-state dynamics and the related photophysical processes is discussed. Full article
(This article belongs to the Special Issue The Hydrogen Bond after a Century of Its Discovery)
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