ArticlePhysical chemistry chemical physics : PCCP2021
The pnictogen bond: a quantitative molecular orbital picture.
Article in Physical chemistry chemical physics : PCCP, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed.
- Supramolecular self-assembly by layering orthogonality to program identity, connectivity and conformation.Nature reviews. Chemistry · 2026Review
- Aerogen Bonding in NgOChemphyschem : a European journal of chemical physics and physical chemistry · 2026Article
- Molecular Electrostatic Surface Potential: A Predictive Framework for Noncovalent Interactions and Adsorption Characteristics in Molecular Entities.International journal of molecular sciences · 2026Review
- Energy and Real Space Characteristics of Non-Covalent Interactions Across the Periodic Table.Journal of computational chemistry · 2025Article
- Intramolecular Pnictogen Bonds as Key Determinants for NMR Quantum Computation Parameters.ACS omega · 2025Article
- Contribution of Nonaxial n → σ* Orbital Interactions in Tetrel Bonding: A Case Study on Si…N Interactions.Chemphyschem : a European journal of chemical physics and physical chemistry · 2025Article
- Lewis Acidity of the SbClAngewandte Chemie (International ed. in English) · 2025Article
- The spectrum from van der Waals to donor-acceptor bonding.Physical chemistry chemical physics : PCCP · 2025Article
- Pnictogen bonding in imide derivatives for chiral folding and self-assembly.Chemical science · 2024Article
- Poly-pnictogen bonding: trapping halide ions by a tetradentate antimony(iii) Lewis acid.Chemical science · 2023Article
- Binding, Sensing, And Transporting Anions with Pnictogen Bonds: The Case of Organoantimony Lewis Acids.Journal of the American Chemical Society · 2023Review
- Analyzing Fluoride Binding by Group 15 Lewis Acids: Pnictogen Bonding in the Pentavalent State.Inorganic chemistry · 2023Article
- Supramolecular assemblies from antimony(V) complexes for the treatment of leishmaniasis.Biophysical reviews · 2023Review
- Replacing the BO in BODIPY: unlocking the path to SBDIPY and BIDIPY chromophores.Chemical science · 2023Article
- The Tetrel Bond and Tetrel Halide Perovskite Semiconductors.International journal of molecular sciences · 2023Article
- Computational evaluation of halogen-bonded cocrystals enables prediction of their mechanochemical interconversion reactions.Chemical science · 2023Article
- Are ArOrganometallics · 2023Article
- Crystal Structure and Chemical Bonds in [CuInternational journal of molecular sciences · 2023Article
- Involvement of Arsenic Atom of AsFMolecules (Basel, Switzerland) · 2022Article
- The Pnictogen Bond: The Covalently Bound Arsenic Atom in Molecular Entities in Crystals as a Pnictogen Bond Donor.Molecules (Basel, Switzerland) · 2022Review
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We have analyzed the structure and stability of archetypal pnictogen-bonded model complexes D3PnA- (Pn = N, P, As, Sb; D, A = F, Cl, Br) using state-of-the-art relativistic density functional calculations at the ZORA-M06/QZ4P level. We have accomplished two tasks: (i) to compute accurate trends in pnictogen-bond strength based on a set of consistent data; and (ii) to rationalize these trends in terms of detailed analyses of the bonding mechanism based on quantitative Kohn-Sham molecular orbital (KS-MO) theory in combination with a canonical energy decomposition analysis (EDA) and Voronoi deformation density (VDD) analyses of the charge distribution. We have found that pnictogen bonds have a significant covalent character stemming from strong HOMO-LUMO interactions between the lone pair of A- and σ* of D3Pn. As such, the underlying mechanism of the pnictogen bond is similar to that of hydrogen, halogen, and chalcogen bonds.
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