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Molecules
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Chemical Bond and Intermolecular Interactions, 2nd Edition
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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: closed (30 November 2024) | Viewed by 7072

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: quantum chemistry; h-bonds; noncovalent bonds; tetrel bonds; pnicogen bonds; chalcogen bonds; halogen bonds; structure and function of biomolecules like proteins
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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Related Special Issue

Published Papers (4 papers)

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Research

10 pages, 538 KiB  
Article
Equilibrium Structures of Propane and 2,2-Difluoropropane and Comparison with Other Two-Top Molecules
by Jean Demaison, Natalja Vogt and Agnès Perrin
Molecules 2024, 29(20), 4877; https://doi.org/10.3390/molecules29204877 - 14 Oct 2024
Viewed by 805
Abstract
The Born–Oppenheimer ab initio equilibrium structures of propane (CH3)2CH2 and 2,2-difluoropropane (CH3)2CF2 were computed at the CCSD(T) level of theory using a basis set of quadruple zeta quality. The semiexperimental structure of propane [...] Read more.
The Born–Oppenheimer ab initio equilibrium structures of propane (CH3)2CH2 and 2,2-difluoropropane (CH3)2CF2 were computed at the CCSD(T) level of theory using a basis set of quadruple zeta quality. The semiexperimental structure of propane was also determined from the ground state rotational constants corrected for rovibrational corrections calculated at the MP2 level of theory. Structural comparisons are made with other molecules and are discussed in terms of the quantum theory of atoms in molecules. Full article
(This article belongs to the Special Issue Chemical Bond and Intermolecular Interactions, 2nd Edition)
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12 pages, 2250 KiB  
Article
C-C Bonding in Molecular Systems via Cross-Coupling-like Reactions Involving Noncovalently Bound Constituent Ions
by Stephen Kerr and Fedor Y. Naumkin
Molecules 2024, 29(18), 4429; https://doi.org/10.3390/molecules29184429 - 18 Sep 2024
Cited by 1 | Viewed by 780
Abstract
Carbon-based molecules are of universal importance for a huge variety of chemical and biological processes. The complication of the structure of such molecules proceeds via the bonding of carbon atoms. An efficient mechanism for such reactions proceeds via cross-coupling, related to the association [...] Read more.
Carbon-based molecules are of universal importance for a huge variety of chemical and biological processes. The complication of the structure of such molecules proceeds via the bonding of carbon atoms. An efficient mechanism for such reactions proceeds via cross-coupling, related to the association of bond-terminating counter-ions. Here, an uncommon version of such a process is investigated, with at least some ions bound in the system noncovalently and/or switching the bonding mode in due course. The analyzed sample reactions involve a single C-C bond formation in environmentally relevant halocarbon species and involve alkali–halide ion-pair components. A consistent ab initio computational study predicts the related energy barriers to alter significantly in the presence of the ion pair. Different channels are checked, with the carbon–halogen bond cleavage preceding or following the actual C-C bonding and with the counter-ions located closely or farther apart. The relative heights of the corresponding energy barriers are found to be switched by the ion pair. The above results suggest a possibility of facilitating such reactions without expensive catalysts. Full article
(This article belongs to the Special Issue Chemical Bond and Intermolecular Interactions, 2nd Edition)
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23 pages, 11117 KiB  
Article
Comparative Study of Two Spectral Methods for Estimating the Excited State Dipole Moment of Non-Fluorescent Molecules
by Mihaela Iuliana Avadanei and Dana Ortansa Dorohoi
Molecules 2024, 29(14), 3358; https://doi.org/10.3390/molecules29143358 - 17 Jul 2024
Cited by 1 | Viewed by 938
Abstract
The electronic absorption spectral characteristics of cycloimmonium ylids with a zwitterionic structure have been analyzed in forty-three solvents with different hydrogen bonding abilities. The two ylids lack fluorescence emission but are very dynamic in electronic absorption spectra. Using the maximum of the ICT [...] Read more.
The electronic absorption spectral characteristics of cycloimmonium ylids with a zwitterionic structure have been analyzed in forty-three solvents with different hydrogen bonding abilities. The two ylids lack fluorescence emission but are very dynamic in electronic absorption spectra. Using the maximum of the ICT band, the goal was to establish an accurate relationship between the shift of the ICT visible band and the solvent parameters and to estimate two of the descriptors of the first (the) excited state: the dipole moment and the polarizability. Two procedures were involved: the variational method and the relationships of the Abe model. The results indicate that the excited state dipole moment of the two methylids decreases in the absorption process in comparison with the ground state. The introduction of a correction term in the Abe model that neglects the intermolecular H-bonding interactions leads to a more accurate determination of the two descriptors. The strong solvatochromic response of both ylids has been further applied in distinguishing the solvents as a function of their specific parameters. Principal component analysis was applied to five selected properties, including the maximum of the charge transfer band. The results were further applied to discriminate several binary solvent mixtures. Full article
(This article belongs to the Special Issue Chemical Bond and Intermolecular Interactions, 2nd Edition)
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Graphical abstract

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
Cited by 9 | Viewed by 3952
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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