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Special Issue "Intramolecular Hydrogen Bonding 2018"

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

Deadline for manuscript submissions: 15 October 2018

Special Issue Editor

Guest Editor
Dr. Goar Sánchez

Irish Centre for High-End Computing (ICHEC), Grand Canal Quay – Dublin 2, Ireland
Website | E-Mail
Interests: noncovalent forces; intramolecular bonds; hydrogen bonds; computational chemistry; pnicogen bonds; chalcogen bonds

Special Issue Information

Dear Colleagues,

Amongst all the existing non-covalent interactions, the hydrogen bond is likely the most studied in the last few decades. The importance of that non-covalent interaction is, not only reflected in the number of publications in the literature, but also based on the numerous applications in drug-design, pharmaceuticals and even in pure basic research. Intramolecular hydrogen bonds are particularly interesting since the play an essential role in a wide variety of systems, for example, in protein shapes and folding stability of different conformations of flexible molecules, which has a strong impact on the binding modes of drugs with the respective targets. However, the study of intramolecular hydrogen bonds is difficult and requires thorough analysis, both from the experimental and theoretical points of view. We will dedicate this Special Issue to the study of intramolecular hydrogen bonds, from both perspectives, in order to unravel the nature of such interesting interactions.

Dr. Goar Sánchez
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 papers will be 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 monthly 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 1800 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 bonding
  • Non covalent interactions
  • Molecular Structure
  • Theoretical chemistry
  • Computational Chemistry
  • Crystallographic HB

Published Papers (2 papers)

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Research

Open AccessCommunication Molecular Recognition via Hydrogen Bonding in Supramolecular Complexes: A Fourier Transform Infrared Spectroscopy Study
Molecules 2018, 23(9), 2278; https://doi.org/10.3390/molecules23092278
Received: 7 August 2018 / Revised: 3 September 2018 / Accepted: 4 September 2018 / Published: 6 September 2018
PDF Full-text (2397 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
We assess the assembly of supramolecular complexes by hydrogen bonding between azocompounds and a diacylaminopyridine monomer by temperature-dependent Fourier transform infrared spectroscopy (FT-IR) and density functional theory (DFT) calculations. The electronic delocalisation in the supramolecular rings formed by multiple hydrogen bonds stabilises the
[...] Read more.
We assess the assembly of supramolecular complexes by hydrogen bonding between azocompounds and a diacylaminopyridine monomer by temperature-dependent Fourier transform infrared spectroscopy (FT-IR) and density functional theory (DFT) calculations. The electronic delocalisation in the supramolecular rings formed by multiple hydrogen bonds stabilises the complexes, which coexist with dimeric species in temperature-dependent equilibria. We show how the application of readily available molecular modelling and spectroscopic techniques can predict the stability of new supramolecular entities coexisting in equilibria, ultimately assessing the success of molecular recognition. Full article
(This article belongs to the Special Issue Intramolecular Hydrogen Bonding 2018)
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Graphical abstract

Open AccessArticle DFT Simulations of the Vibrational Spectrum and Hydrogen Bonds of Ice XIV
Molecules 2018, 23(7), 1781; https://doi.org/10.3390/molecules23071781
Received: 25 June 2018 / Revised: 18 July 2018 / Accepted: 18 July 2018 / Published: 19 July 2018
PDF Full-text (2390 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
It is always a difficult task to assign the peaks recorded from a vibrational spectrum. Herein, we explored a new pathway of density functional theory (DFT) simulation to present three kinds of spectra of ice XIV that can be referenced as inelastic neutron
[...] Read more.
It is always a difficult task to assign the peaks recorded from a vibrational spectrum. Herein, we explored a new pathway of density functional theory (DFT) simulation to present three kinds of spectra of ice XIV that can be referenced as inelastic neutron scattering (INS), infrared (IR), and Raman experimental spectrum. The INS spectrum is proportional to the phonon density of states (PDOS) while the photon scattering signals reflect the normal vibration frequencies near the Brillouin zone (BZ) center. Based on good agreements with the experimental data, we identified the relative frequency and made scientific assignments through normal vibration modes analysis. The two hydrogen bond (H-bond) peaks among the ice phases from INS were discussed and the dynamic process of the H-bond vibrations was found to be classified into two basic modes. We deduced that two H-bond modes are a general rule among the ice family and more studies are ongoing to investigate this subject. Full article
(This article belongs to the Special Issue Intramolecular Hydrogen Bonding 2018)
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Planned Papers

The below list represents only planned manuscripts. Some of these manuscripts have not been received by the Editorial Office yet. Papers submitted to MDPI journals are subject to peer-review.

Title: A Spectroscopic and Energetic overview of Intramolecular Hydrogen Bonds of NH•••X type
Author: 
Poul Erik Hansen
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