ArticleNature communications2021
Real space electron delocalization, resonance, and aromaticity in chemistry.
Article in Nature communications, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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12 citing papers in PubMed.
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- Transferability in three dimensions (3D): applicability, theoretical engagement, and resonance.Advances in health sciences education : theory and practice · 2026Article
- Stability study of topotecan in ophthalmic prefilled syringes for intravitreal delivery.European journal of hospital pharmacy : science and practice · 2025Article
- Questioning the Central Bond in [1.1.1]Propellane: Insights from Probability Density Analysis.The journal of physical chemistry. A · 2025Article
- Linnett is Back: Chemical Bonding through the Lens of Born Maxima.Journal of chemical theory and computation · 2025Article
- Probability Density Analysis Reveals Substantial Differences Between the Dinitrogen and Acetylene Triple Bonds.Journal of computational chemistry · 2025Article
- Determine the Relative Aromaticity of Bilayer Graphyne, Bilayer Graphdiyne, and Bilayer Graphtriyne.Molecules (Basel, Switzerland) · 2025Article
- Chemometric Methods-A Valuable Tool for Investigating the Interactions Between Antifungal Drugs (Including Antifungal Antibiotics) and Food.Antibiotics (Basel, Switzerland) · 2025Article
- Identifying a real space measure of charge-shift bonding with probability density analysis.Chemical science · 2024Article
- Article
- Antiaromatic Molecules as Magnetic Couplers: A Computational Quest.The journal of physical chemistry. A · 2024Article
- Analysis of Bonding by Quantum Chemistry─Resolving Delocalization Stabilization in a Mechanistic Basis and New Hückel Model.The journal of physical chemistry. A · 2023Article
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2 authors.
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Abstract
Chemists explaining a molecule's stability and reactivity often refer to the concepts of delocalization, resonance, and aromaticity. Resonance is commonly discussed within valence bond theory as the stabilizing effect of mixing different Lewis structures. Yet, most computational chemists work with delocalized molecular orbitals, which are also usually employed to explain the concept of aromaticity, a ring delocalization in cyclic planar systems which abide certain number rules. However, all three concepts lack a real space definition, that is not reliant on orbitals or specific wave function expansions. Here, we outline a redefinition from first principles: delocalization means that likely electron arrangements are connected via paths of high probability density in the many-electron real space. In this picture, resonance is the consideration of additional electron arrangements, which offer alternative paths. Most notably, the famous 4n + 2 Hückel rule is generalized and derived from nothing but the antisymmetry of fermionic wave functions.
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