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Special Issue "Intramolecular Hydrogen Bonding 2021"

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

Deadline for manuscript submissions: 15 June 2021.

Special Issue Editor

Dr. Mirosław Jabłoński
Guest Editor
Faculty of Chemistry, Nicolaus Copernicus University in Toruń, Gagarina 7, 87-100 Toruń, Poland
Interests: charge-inverted hydrogen bonds; inter- and intramolecular interactions; methods of estimating the interaction energy of intramolecular interactions; steric effects; substituent effects; QTAIM; computational chemistry
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Special Issue Information

Dear Colleagues,

The main place in the world of interactions is occupied by intermolecular hydrogen bonds. This is perfectly understandable because, having a moderate strength, they act as a glue that binds molecules into dimers or larger molecular aggregates, while allowing dynamic modifications, i.e., breaking and possibly creating other bonds. It seems that intramolecular hydrogen bonds are described somewhat less frequently. The reason may be a problem with the direct detection of intramolecular hydrogen bonding, which forces the use of some indirect methods, either experimental or theoretical, which in turn requires finding a reliable reference system. Often, finding such a reference system is not a trivial matter, even in planar molecules. 

This Special Issue is mainly devoted to direct and indirect, both experimental and theoretical, methods of detecting intramolecular hydrogen bonding in various molecules, from simple, just a dozen atomic ones, to complex ones of biochemical importance. The articles are expected to describe the importance of the presence of intramolecular hydrogen bonding, e.g., on the preference and stabilization of a specific conformer, the effect on the global or local geometry of a molecule, its physicochemical properties, and biological functionality. Review papers on various aspects of intramolecular hydrogen bonding are particularly encouraged.

Dr. Mirosław Jabłoński
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at 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 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 2000 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.


  • competition of interactions
  • conformer
  • evidence of stabilizing role
  • hydrogen bond strength
  • interaction energy
  • methods for determining the hydrogen bond strength
  • proton transfer
  • reference system
  • resonance-assisted hydrogen bond (RAHB)
  • role of intramolecular hydrogen bond
  • rotation barriers
  • stabilization

Published Papers (1 paper)

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Open AccessReview
A Critical Overview of Current Theoretical Methods of Estimating the Energy of Intramolecular Interactions
Molecules 2020, 25(23), 5512; - 25 Nov 2020
This article is probably the first such comprehensive review of theoretical methods for estimating the energy of intramolecular hydrogen bonds or other interactions that are frequently the subject of scientific research. Rather than on a plethora of numerical data, the main focus is [...] Read more.
This article is probably the first such comprehensive review of theoretical methods for estimating the energy of intramolecular hydrogen bonds or other interactions that are frequently the subject of scientific research. Rather than on a plethora of numerical data, the main focus is on discussing the theoretical rationale of each method. Additionally, attention is paid to the fact that it is very often possible to use several variants of a particular method. Both of the methods themselves and their variants often give wide ranges of the obtained estimates. Attention is drawn to the fact that the applicability of a particular method may be significantly limited by various factors that disturb the reliability of the estimation, such as considerable structural changes or new important interactions in the reference system. Full article
(This article belongs to the Special Issue Intramolecular Hydrogen Bonding 2021)
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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.

Estimation of Intramolecular Hydrogen Bond Energy based on Molecular Tailoring Approach

Milind M. Deshmukh a,* and Shridhar R. Gadre b,*

Abstract: Hydrogen bonding plays a very important role in many physico-chemical and biological processes. The intermolecular hydrogen bond energies can be reliable estimated by theoretical methods. However, the methods for quantifying the intramolecular hydrogen bond (IHB) energy available in the literature are mostly empirical or indirect, and limited only to the estimation of a single hydrogen bond. A simple and direct procedure for IHB energy was developed by the authors by employing a fragmentation-based method, viz. the molecular tailoring approach (MTA). This MTA-based method has a unique feature that it can be applied for the individual IHB energy estimation in a system containing multiple H-bonds. Several applications of this MTA-based method to the IHB energy estimation in molecules, clusters and complexes will be presented. Finally, we will discuss the possibility of applying our method for estimating the energy of other weak interactions.


A Spectroscopic Overview of Intramolecular Hydrogen Bonds of NH....X Type

Poul Erik Hansen

Department of Science and Environment, Roskilde University, Universitetsvej 1, DK-4000 Roskilde, Denmark

Abstract: Intramolecular NH…X interactions in non-tautomeric systems are reviewed.   1H and 17O chemical shifts are both good tools for studying hydrogen bonds.  The former is discussed in relation to NH chemical shifts and to ring current effects.  Deuterium isotope effects on 13C and 15N chemical shifts and primary isotope effects are usually used to judge the strength of hydrogen bonds.  Primary isotope effects are investigated in a new range of magnitudes. Isotope ratios, NH/ND, are revisited.  Hydrogen bond energies are reviewed and two-bond deuterium isotope effects on 13C chemical shifts are investigated as a possible means of estimating hydrogen bond energies.

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