ArticleChemistry (Weinheim an der Bergstrasse, Germany)2021
In-Situ Electronegativity and the Bridging of Chemical Bonding Concepts.
Article in Chemistry (Weinheim an der Bergstrasse, Germany), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Electronegativity-Inspired Multidimensional and Complex Representations for Modeling Chemical Environments in Materials.The journal of physical chemistry letters · 2026Article
- Article
- Article
- Pressure-driven electronegativity inversion in alkali liquids.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
- Enhancing extraction efficiency of carpaine inRSC advances · 2024Article
- A Density Functional Theory for the Average Electron Energy.Journal of chemical theory and computation · 2023Article
- Energy Electronegativity and Chemical Bonding.Molecules (Basel, Switzerland) · 2022Review
- Electronegativity Equilibration.The journal of physical chemistry. A · 2022Article
- In-Situ Electronegativity and the Bridging of Chemical Bonding Concepts.Chemistry (Weinheim an der Bergstrasse, Germany) · 2021Article
Corrections and comments
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Authors and funding
2 authors.
Funding
Abstract
One challenge in chemistry is the plethora of often disparate models for rationalizing the electronic structure of molecules. Chemical concepts abound, but their connections are often frail. This work describes a quantum-mechanical framework that enables a combination of ideas from three approaches common for the analysis of chemical bonds: energy decomposition analysis (EDA), quantum chemical topology, and molecular orbital (MO) theory. The glue to our theory is the electron energy density, interpretable as one part electrons and one part electronegativity. We present a three-dimensional analysis of the electron energy density and use it to redefine what constitutes an atom in a molecule. Definitions of atomic partial charge and electronegativity follow in a way that connects these concepts to the total energy of a molecule. The formation of polar bonds is predicted to cause inversion of electronegativity, and a new perspective of bonding in diborane and guanine-cytosine base-pairing is presented. The electronegativity of atoms inside molecules is shown to be predictive of pK
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