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Thermodynamics of Molecular Complexation and Hydrogen Bonding in Solution Chemistry—A...
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Thermodynamics of Molecular Complexation and Hydrogen Bonding in Solution Chemistry—A Themed Issue Honoring Professor Dr. Boris N. Solomonov

A special issue of Liquids (ISSN 2673-8015). This special issue belongs to the section "Chemical Physics of Liquids".

Deadline for manuscript submissions: closed (31 May 2025) | Viewed by 1120

Special Issue Editors

Prof. Dr. William E. Acree, Jr.

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Guest Editor
Department of Chemistry, University of North Texas, Denton, TX 76203, USA
Interests: chemical and solution thermodynamics; solute transfer properties; phase equilibria
Special Issues, Collections and Topics in MDPI journals
Dr. Mikhail I. Yagofarov

E-Mail Website
Guest Editor
Department of Physical Chemistry, Kazan Federal University, Kremlevskaya Str. 18, 420008 Kazan, Russia
Interests: thermodynamics; enthalpy; solution; hydrogen bonding

Special Issue Information

Dear Colleagues,

This Special Issue is dedicated to Prof. Dr. Boris N. Solomonov for his extensive and outstanding research in the field of experimental and theoretical solution chemistry and his studies involving the thermodynamic properties pertaining to molecular complexation and hydrogen-bonding in liquid solutions. Molecular complexation and hydrogen-bonding play important roles in many biological and chemical processes, and both phenomena affect the liquid mixture’s physical, spectral and thermodynamic properties. Large changes in the infra-red, visible or ultraviolet absorption spectrum, as well as large Nuclear Magnetic Resonance (NMR) proton chemical shifts, provide a convenient means to determine the association constant of both heterogeneous and homogeneous molecular complexes. Solution calorimetric methods provide valuable information regarding standard enthalpies of molecular complexation and/or hydrogen-bond formation.

This Special Issue will serve as an international forum for researchers, describing the most recent advances and ideas in the field of molecular complexation and hydrogen-bonding in liquid solutions, with a special emphasis on the latest experimental and theoretical results. Potential topics include, but are not limited to, the following:

  • Determination of association constants by spectroscopic and calorimetric methods.
  • Determination of standard enthalpies of complexation/hydrogen-bond formation using calorimetric methods.
  • Effects of molecular complexation/hydrogen-bonding on rate constants and reaction mechanisms for chemical reactions occurring in liquid solutions.
  • Effects of molecular complexation/hydrogen-bonding on the acoustic, diffusional, viscometric or volumetric properties of liquid mixtures.
  • Complexation chemistry in designing liquid-liquid extraction processes.
  • Solubilizing of medical compounds by molecular complexation.
  • Computation studies involving the structure of associated complexes in liquid solutions.
  • Computational methods for predicting the thermodynamic properties pertaining to molecular complex and/or hydrogen-bond formation.
  • Hydrogen-bonding in excited state intramolecular/intermolecular charge transfer process in liquid solutions.
  • Utilization of molecular complexation in chemical sensor (chemosensor) design.
  • Properties of deep eutectic solvents formed from mixtures of hydrogen-bond acceptors and hydrogen-bond donors.

Prof. Dr. William E. Acree, Jr.
Dr. Mikhail I. Yagofarov
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. Liquids is an international peer-reviewed open access quarterly 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 1000 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

  • molecular association complexes
  • standard enthalpies of complexation
  • association constants for molecular complexes
  • intermolecular hydrogen-bond formation
  • intramolecular hydrogen-bond formation
  • bifurcated hydrogen bonds
  • inclusion complexes
  • deep eutectic solvents
  • charge transfer complexes

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Published Papers (3 papers)

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Research

13 pages, 912 KiB  
Article
Machine Learning Prediction of Henry’s Law Constant for CO2 in Ionic Liquids and Deep Eutectic Solvents
by Dmitriy M. Makarov, Yuliya A. Fadeeva and Arkadiy M. Kolker
Liquids 2025, 5(2), 16; https://doi.org/10.3390/liquids5020016 - 30 May 2025
Viewed by 136
Abstract
Ionic liquids (ILs) and deep eutectic solvents (DESs) have been extensively studied as absorbents for CO2 capture, demonstrating high efficiency in this role. To optimize the search for compounds with superior absorption properties, theoretical approaches, including machine learning methods, are highly relevant. [...] Read more.
Ionic liquids (ILs) and deep eutectic solvents (DESs) have been extensively studied as absorbents for CO2 capture, demonstrating high efficiency in this role. To optimize the search for compounds with superior absorption properties, theoretical approaches, including machine learning methods, are highly relevant. In this study, machine learning models were developed and applied to predict Henry’s law constants for CO2 in ILs and DESs, aiming to identify systems with the best absorption performance. The accuracy of the models was assessed in interpolation tasks within the training set and extrapolation beyond its domain. The optimal predictive models were built using the CatBoost algorithm, leveraging CDK molecular descriptors for ILs and RDKit descriptors for DESs. To define the applicability domain of the models, the SHAP-based leverage method was employed, providing a quantitative characterization of the descriptor space where predictions remain reliable. The developed models have been integrated into the web platform chem-predictor, where they can be utilized for predicting absorption properties. Full article
(This article belongs to the Special Issue Thermodynamics of Molecular Complexation and Hydrogen Bonding in Solution Chemistry—A Themed Issue Honoring Professor Dr. Boris N. Solomonov)
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11 pages, 1407 KiB  
Article
Molecular Dynamics Study on Complexation of Uranyl and Zinc Ions with Fatty Acid Bound Human Serum Albumin
by Vijayakriti Mishra, Pramilla D. Sawant and Arup Kumar Pathak
Liquids 2025, 5(2), 14; https://doi.org/10.3390/liquids5020014 - 16 May 2025
Viewed by 111
Abstract
Nuclear technology, while offering significant benefits across various sectors, poses potential health risks due to uranium (U) contamination, particularly through its internalization and subsequent interactions with biological systems. This study investigates the binding of uranyl (UO22+) and zinc (Zn2+ [...] Read more.
Nuclear technology, while offering significant benefits across various sectors, poses potential health risks due to uranium (U) contamination, particularly through its internalization and subsequent interactions with biological systems. This study investigates the binding of uranyl (UO22+) and zinc (Zn2+) ions to Human Serum Albumin (HSA) that is already bound to fatty acids (FAs), using all-atom molecular dynamics (MD) simulations. The analysis focuses on the structural and dynamic alterations in the protein’s multi-metal binding site (MBS-A) caused by FA binding. Results reveal that FA binding induces a conformational change in HSA, disrupting the pre-formed MBS-A binding site, while still allowing uranyl and zinc ions to interact with residue D249 through strong Coulombic interactions. Secondary binding sites, associated with calcium and zinc binding, remain largely unaffected by FAs, providing alternative coordination for metal ions. This study also explores the binding and unbinding pathways of the metal ions using well-tempered meta-dynamics (WT-MtD), showing that while FA binding disrupts the primary metal binding site, it does not completely inhibit the binding of both uranyl and zinc ions. These findings offer new insights into the nature of uranium’s interactions with blood serum proteins and the role of fatty acids in modulating these interactions, which may help in designing future strategies for managing uranium contamination in biological systems. Full article
(This article belongs to the Special Issue Thermodynamics of Molecular Complexation and Hydrogen Bonding in Solution Chemistry—A Themed Issue Honoring Professor Dr. Boris N. Solomonov)
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Graphical abstract

20 pages, 1397 KiB  
Article
Prediction of Hydrogen-Bonding Interaction Free Energies with Two New Molecular Descriptors
by William E. Acree, Jr. and Costas Panayiotou
Liquids 2025, 5(2), 12; https://doi.org/10.3390/liquids5020012 - 17 Apr 2025
Viewed by 235
Abstract
This work is a continuation of our recent work on the prediction of hydrogen-bonding (HB) interaction enthalpies. In the present work, a simple method is proposed for the prediction of the HB interaction free energies. Quantum chemical (QC) calculations are combined with the [...] Read more.
This work is a continuation of our recent work on the prediction of hydrogen-bonding (HB) interaction enthalpies. In the present work, a simple method is proposed for the prediction of the HB interaction free energies. Quantum chemical (QC) calculations are combined with the Linear Solvation Energy Relationship (LSER) approach for the determination of novel QC-LSER molecular descriptors and the development of the method. Each hydrogen-bonded molecule is characterized by an acidity or proton donor capacity, αG, and/or a basicity or proton acceptor capacity, βG. These descriptors suffice for the prediction of HB interaction free energy when the interacting molecules possess one acidic and or one basic site. In this case of two interacting molecules, 1 and 2, their overall HB interaction free energy is cαG1βG2+βG1αG2, where c is a universal constant equal to (ln10)RT = 5.71 kJ/mol at 25 °C. This holds true over the full composition range, that is, regardless of which molecule is solute and which solvent. In the case of complex multi-sited molecules possessing more than one distant acidic site and/or more than one type of distant basic sites, two sets of αG and βG descriptors are needed, one for the molecule as solute in any solvent and one for the same molecule as the solvent of any solute. Descriptors αG and βG are reported for a number of common hydrogen-bonded molecules but they may be obtained for any other hydrogen-bonded molecule of interest from its molecular surface charge distribution already available or easily obtained via relatively cheap DFT/basis-set QC calculations. The new predictive scheme is validated against corresponding estimations of the widely used Abraham’s LSER model. The developments in the present work and the previous one are useful for solvation studies in chemical and biochemical systems and, particularly, for equation-of-state developments in molecular thermodynamics. The strengths and limitations of the new predictive method are critically discussed. Full article
(This article belongs to the Special Issue Thermodynamics of Molecular Complexation and Hydrogen Bonding in Solution Chemistry—A Themed Issue Honoring Professor Dr. Boris N. Solomonov)
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