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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 April 2025 | Viewed by 1514

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School of Medicine, The Chinese University of Hong Kong, Longgang District, Shenzhen 518172, China
Interests: computational chemistry; chemical reactions; molecular interaction; chemical bonding
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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

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Keywords

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

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Published Papers (1 paper)

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Research

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 1144
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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