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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: 30 September 2024 | Viewed by 488

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

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

  • 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 (1 paper)

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Research

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
Viewed by 314
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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