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Molecules
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Chemical Bond and Intermolecular Interactions, 2nd Edition
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Special Issue "Chemical Bond and Intermolecular Interactions, 2nd Edition"

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

Deadline for manuscript submissions: 31 May 2024 | Viewed by 587

Special Issue Editors

Prof. Dr. Qingzhong Li

E-Mail Website
Guest Editor
School of Chemistry and Chemical Engineering, Yantai University, Yantai, China
Interests: intermolecular interactions; theoretical calculations; tetrel bonds; triel bonds; molecular spectroscopy
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Steve Scheiner

E-Mail Website
Guest Editor
Department of Chemistry and Biochemistry, Utah State University, Logan, UT, USA
Interests: H-bonds; noncovalent bonds; halogen bonds; pnicogen bonds; tetrel bonds
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Zhiwu Yu

E-Mail Website
Guest Editor
Department of Chemistry, Tsinghua University, Beijing, China
Interests: molecular spectroscopy; hydrogen bonds; halogen bonds; molecular structures; phospholipids
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

This Special Issue focuses on the geometrical and spectroscopic features of noncovalent interactions including hydrogen, halogen, chalcogen, pnictogen, tetrel, triel, beryllium, and regium bonds, as well as their potential applications in chemical reactions, crystal engineering, molecular recognition, and biological systems. We aim to publish studies concerning the bonds formed between some novel important electron donors and acceptors, similarities and differences between these bonds, structures of the complexes composed of these bonds in solution and gas phases, spectroscopic methods for measuring these bonds in solution and gas phases, and applications of these bonds in chemical reactions, crystal engineering, molecular recognition, and biological systems.

Prof. Dr. Qingzhong Li
Prof. Dr. Steve Scheiner
Prof. Dr. Zhiwu Yu
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. 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

  • non-covalent bonds
  • geometries
  • properties
  • applications

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Published Papers (1 paper)

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Research

15 pages, 1326 KiB  
Article
Relation between Halogen Bond Strength and IR and NMR Spectroscopic Markers
by
Akhtam Amonov
and
Steve Scheiner
Molecules 2023, 28(22), 7520; https://doi.org/10.3390/molecules28227520 - 10 Nov 2023
Viewed by 492
Abstract
The relationship between the strength of a halogen bond (XB) and various IR and NMR spectroscopic quantities is assessed through DFT calculations. Three different Lewis acids place a Br or I atom on a phenyl ring; each is paired with a collection of [...] Read more.
The relationship between the strength of a halogen bond (XB) and various IR and NMR spectroscopic quantities is assessed through DFT calculations. Three different Lewis acids place a Br or I atom on a phenyl ring; each is paired with a collection of N and O bases of varying electron donor power. The weakest of the XBs display a C–X bond contraction coupled with a blue shift in the associated frequency, whereas the reverse trends occur for the stronger bonds. The best correlations with the XB interaction energy are observed with the NMR shielding of the C atom directly bonded to X and the coupling constants involving the C–X bond and the C–H/F bond that lies ortho to the X substituent, but these correlations are not accurate enough for the quantitative assessment of energy. These correlations tend to improve as the Lewis acid becomes more potent, which makes for a wider range of XB strengths. Full article
(This article belongs to the Special Issue Chemical Bond and Intermolecular Interactions, 2nd Edition)
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