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Fundamental Aspects of Chemical Bonding—2nd Edition

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

Deadline for manuscript submissions: 31 March 2025 | Viewed by 2429

Special Issue Editor


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Guest Editor
Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, 48 Vassileos Constantinou, 116 35 Athens, Greece
Interests: computational and theoretical chemistry; Ab initio calculations; DFT calculations; encapsulation; molecular logic gates; molecular sensors; photoinduced charge transfer processes; supramolecular systems; bonding analysis
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Special Issue Information

Dear Colleagues,

The chemical bond is one of the most fundamental concepts in chemistry. It explains why atoms are attracted to each other or why chemical reactions occur. There are two main categories of chemical bonds based on their strength, namely, the primary or strong bonds, i.e., covalent, metallic, and ionic bonds, and the secondary or weak bonds, i.e., dipole–dipole interactions, hydrogen bonds, etc. Different approaches are used for describing chemical bonding, i.e., molecular orbital (MO), valence bond (VB), electron localization function (ELF), the quantum theory of atoms in molecules (QTAIM), etc.

Given that the making and breaking of bonds is the heart of chemistry, a high number of research studies are being conducted in order to clarify and understand chemical bonding. This Special Issue aims to gather new ideas and methodologies on all aspects of chemical bonding as well as research studies on complex systems. Contributions both in the form of original research or review articles are particularly welcome.

Dr. Demeter Tzeli
Guest Editor

Manuscript Submission Information

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Keywords

  • chemical bonding
  • bonding analysis
  • calculations
  • interactions
  • MO analysis
  • VB analysis
  • electron localization function (ELF)
  • quantum theory of atoms in molecules (QTAIM)

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Published Papers (2 papers)

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Research

20 pages, 4270 KiB  
Article
Synthesis of Thiazolidin-4-Ones Derivatives, Evaluation of Conformation in Solution, Theoretical Isomerization Reaction Paths and Discovery of Potential Biological Targets
by Nikitas Georgiou, Danai Karta, Antigoni Cheilari, Franci Merzel, Demeter Tzeli, Stamatia Vassiliou and Thomas Mavromoustakos
Molecules 2024, 29(11), 2458; https://doi.org/10.3390/molecules29112458 - 23 May 2024
Viewed by 898
Abstract
Thiazolin-4-ones and their derivatives represent important heterocyclic scaffolds with various applications in medicinal chemistry. For that reason, the synthesis of two 5-substituted thiazolidin-4-one derivatives was performed. Their structure assignment was conducted by NMR experiments (2D-COSY, 2D-NOESY, 2D-HSQC and 2D-HMBC) and conformational analysis was [...] Read more.
Thiazolin-4-ones and their derivatives represent important heterocyclic scaffolds with various applications in medicinal chemistry. For that reason, the synthesis of two 5-substituted thiazolidin-4-one derivatives was performed. Their structure assignment was conducted by NMR experiments (2D-COSY, 2D-NOESY, 2D-HSQC and 2D-HMBC) and conformational analysis was conducted through Density Functional Theory calculations and 2D-NOESY. Conformational analysis showed that these two molecules adopt exo conformation. Their global minimum structures have two double bonds (C=N, C=C) in Z conformation and the third double (C=N) in E. Our DFT results are in agreement with the 2D-NMR measurements. Furthermore, the reaction isomerization paths were studied via DFT to check the stability of the conformers. Finally, some potential targets were found through the SwissADME platform and docking experiments were performed. Both compounds bind strongly to five macromolecules (triazoloquinazolines, mglur3, Jak3, Danio rerio HDAC6 CD2, acetylcholinesterase) and via SwissADME it was found that these two molecules obey Lipinski’s Rule of Five. Full article
(This article belongs to the Special Issue Fundamental Aspects of Chemical Bonding—2nd Edition)
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12 pages, 1465 KiB  
Article
Comparison of Various Theoretical Measures of Aromaticity within Monosubstituted Benzene
by Caleb K. Swain and Steve Scheiner
Molecules 2024, 29(10), 2260; https://doi.org/10.3390/molecules29102260 - 11 May 2024
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Abstract
The effects of monosubstitution on the aromaticity of benzene are assessed using a number of different quantitative schemes. The ability of the mobile π-electrons to respond to an external magnetic field is evaluated using several variants of the NICS scheme which calculate the [...] Read more.
The effects of monosubstitution on the aromaticity of benzene are assessed using a number of different quantitative schemes. The ability of the mobile π-electrons to respond to an external magnetic field is evaluated using several variants of the NICS scheme which calculate the shielding of points along the axis perpendicular to the molecule. Another class of measures is related to the drive toward the uniformity of C-C bond lengths and strengths. Several energetic quantities are devised to approximate an aromatic stabilization energy and the tendency of the molecule to maintain planarity. There is a lack of consistency in that the various measures of aromaticity lead to differing conclusions as to the effects of substituents on the aromaticity of the ring. Full article
(This article belongs to the Special Issue Fundamental Aspects of Chemical Bonding—2nd Edition)
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