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Molecules
Special Issues
Fundamental Concepts and Recent Developments in Chemical Bonding
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Fundamental Concepts and Recent Developments in Chemical Bonding

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Cross-Field Chemistry".

Deadline for manuscript submissions: 30 September 2025 | Viewed by 2252

Special Issue Editor

Prof. Dr. Hajime Hirao

E-Mail Website
Guest Editor
School of Medicine, The Chinese University of Hong Kong, Longgang District, Shenzhen 518172, China
Interests: computational chemistry; chemical reactions; molecular interaction; chemical bonding
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Chemical bonding serves as the cornerstone for the diverse array of unique chemical properties exhibited by molecules. Thus, the unraveling of the intricacies of chemical bonding holds both profound theoretical importance and practical relevance, offering opportunities to unleash the latent capabilities of chemical entities. This Special Issue is devoted to sharing recent endeavors exploring chemical bonding from diverse viewpoints.

Prof. Dr. Hajime Hirao
Guest Editor

Manuscript Submission Information

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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

  • conventional bonding
  • unconventional bonding
  • valence bond theory
  • molecular orbital theory
  • energy decomposition analysis
  • spin
  • aromaticity
  • nonbonded interactions

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Published Papers (2 papers)

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Research

16 pages, 4173 KiB  
Article
Valence Bond Insights into the H-Abstraction Barrier in Cytochrome P450
by Enhua Zhang and Hajime Hirao
Molecules 2025, 30(10), 2242; https://doi.org/10.3390/molecules30102242 - 21 May 2025
Viewed by 227
Abstract
The valence bond (VB) framework is widely recognized as a powerful tool for elucidating the electronic origins of activation energy barriers in chemical reactions. We employed ab initio VB calculations to investigate the hydrogen abstraction (H-abstraction) barrier in cytochrome P450 enzymes (P450s), using [...] Read more.
The valence bond (VB) framework is widely recognized as a powerful tool for elucidating the electronic origins of activation energy barriers in chemical reactions. We employed ab initio VB calculations to investigate the hydrogen abstraction (H-abstraction) barrier in cytochrome P450 enzymes (P450s), using a simplified model in which an oriented external electric field (OEEF) was applied to efficiently capture the electronic effects of the equatorial porphyrin and proximal thiolate ligands on the iron(IV)–oxo unit in compound I (Cpd I). Methane (CH4) was used as the model substrate. The VB-calculated barrier height, evaluated with this simplified model, qualitatively reproduced the barrier predicted by density functional theory (DFT) calculations using a more complete active-site model. Additionally, by examining the weights and diagonal elements of the Hamiltonian matrix for different VB structures along the reaction coordinate, we identified key VB structures—including covalent and ionic configurations representing the C–H and O–H bonds—that contribute significantly to the electronic origin of the barrier height. The mixing of these distinct VB structures leads to resonance stabilization, which is maximized at the transition state. Full article
(This article belongs to the Special Issue Fundamental Concepts and Recent Developments in Chemical Bonding)
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13 pages, 2517 KiB  
Article
The Adaptative Modulation of the Phosphinito–Phosphinous Acid Ligand: Computational Illustration Through Palladium-Catalyzed Alcohol Oxidation
by Romain Membrat, Tété Etonam Kondo, Alexis Agostini, Alexandre Vasseur, Paola Nava, Laurent Giordano, Alexandre Martinez, Didier Nuel and Stéphane Humbel
Molecules 2024, 29(21), 4999; https://doi.org/10.3390/molecules29214999 - 22 Oct 2024
Viewed by 1423
Abstract
The phosphinito–phosphinous acid ligand (PAP) is a singular bidentate-like self-assembled ligand exhibiting dissymmetric but interchangeable electronic properties. This unusual structure has been used for the generation of active palladium hydride through alcohol oxidation. In this paper, we report the first theoretical highlight of [...] Read more.
The phosphinito–phosphinous acid ligand (PAP) is a singular bidentate-like self-assembled ligand exhibiting dissymmetric but interchangeable electronic properties. This unusual structure has been used for the generation of active palladium hydride through alcohol oxidation. In this paper, we report the first theoretical highlight of the adaptative modulation ability of this ligand within a direct H-abstraction path for Pd and Pt catalyzed alcohol oxidation. A reaction forces study revealed rearrangements in the ligand self-assembling system triggered by a simple proton shift to promote the metal hydride generation via concerted six-center mechanism. We unveil here the peculiar behavior of the phosphinito–phosphinous acid ligand in this catalysis. Full article
(This article belongs to the Special Issue Fundamental Concepts and Recent Developments in Chemical Bonding)
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