ArticleIUCrJ2024
Persistence of atoms in molecules: there is room beyond electron densities.
Article in IUCrJ, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
3 citing papers in PubMed.
- 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
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Authors and funding
2 authors.
Funding
Abstract
Evidence that the electronic structure of atoms persists in molecules to a much greater extent than has been usually admitted is presented. This is achieved by resorting to N-electron real-space descriptors instead of one- or at most two-particle projections like the electron or exchange-correlation densities. Here, the 3N-dimensional maxima of the square of the wavefunction, the so-called Born maxima, are used. Since this technique is relatively unknown to the crystallographic community, a case-based approach is taken, revisiting first the Born maxima of atoms in their ground state and then some of their excited states. It is shown how they survive in molecules and that, beyond any doubt, the distribution of electrons around an atom in a molecule can be recognized as that of its isolated, in many cases excited, counterpart, relating this fact with the concept of energetic promotion. Several other cases that exemplify the applicability of the technique to solve chemical bonding conflicts and to introduce predictability in real-space analyses are also examined.
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Registered trials
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