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Energy and Real Space Characteristics of Non‐Covalent Interactions Across the Periodic Table.

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Title: Energy and Real Space Characteristics of Non‐Covalent Interactions Across the Periodic Table.
Authors: Desmedt, Eline1 (AUTHOR), Zator, Katarzyna2 (AUTHOR) katarzyna.zator@sorbonne-universite.fr, Woller, Tatiana1 (AUTHOR), Boto, Roberto A.3 (AUTHOR), Alonso, Mercedes1 (AUTHOR), Contreras‐García, Julia2,4 (AUTHOR) julia.contreras_garcia@sorbonne‐universite.fr
Source: Journal of Computational Chemistry. 12/5/2025, Vol. 46 Issue 31, p1-11. 11p.
Subjects: Hydrogen bonding, Dispersive interactions, Halogen compounds, Cohesion, Chemical stability, Electron density, Statistical energy analysis
Abstract: Weak hydrogen bonds, pnictogen bonds, and halogen bonds are examined through comprehensive energy decomposition and electron density topology analysis to establish unified characterisation criteria for non‐covalent interactions. Energy decomposition analysis reveals that these interactions exist along a continuum defined by the relative contributions of electrostatic, orbital, and dispersive components, with linear hydrogen bonds exhibiting predominantly electrostatic character, π$$ \pi $$‐hydrogen bonds showing balanced orbital‐dispersion contributions, and pnictogen bonds demonstrating dispersion‐dominated behaviour similar to lighter halogen systems. Non‐covalent interaction (NCI) analysis provides a unifying framework where interaction character correlates systematically with spatial distribution: dispersive interactions generate extended, diffuse NCI volumes whilst electrostatic interactions produce compact, localised regions. The charge‐to‐volume ratio qNCIVNCI$$ \frac{q_{NCI}}{V_{NCI}} $$ emerges as a quantitative descriptor of this localisation continuum, with eigenvalue analysis through δ=λ2/λ1$$ \delta ={\lambda}_2/{\lambda}_1 $$ providing complementary directional information. This electron density‐based classification transcends traditional interaction nomenclature, offering systematic prediction of both structural stability and dynamic behaviour across diverse non‐covalent systems. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Computational Chemistry is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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DbLabel: Engineering Source
An: 189843919
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  Data: Energy and Real Space Characteristics of Non‐Covalent Interactions Across the Periodic Table.
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  Data: <searchLink fieldCode="AR" term="%22Desmedt%2C+Eline%22">Desmedt, Eline</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zator%2C+Katarzyna%22">Zator, Katarzyna</searchLink><relatesTo>2</relatesTo> (AUTHOR)<i> katarzyna.zator@sorbonne-universite.fr</i><br /><searchLink fieldCode="AR" term="%22Woller%2C+Tatiana%22">Woller, Tatiana</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Boto%2C+Roberto+A%2E%22">Boto, Roberto A.</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Alonso%2C+Mercedes%22">Alonso, Mercedes</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Contreras‐García%2C+Julia%22">Contreras‐García, Julia</searchLink><relatesTo>2,4</relatesTo> (AUTHOR)<i> julia.contreras_garcia@sorbonne‐universite.fr</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Computational+Chemistry%22">Journal of Computational Chemistry</searchLink>. 12/5/2025, Vol. 46 Issue 31, p1-11. 11p.
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  Data: <searchLink fieldCode="DE" term="%22Hydrogen+bonding%22">Hydrogen bonding</searchLink><br /><searchLink fieldCode="DE" term="%22Dispersive+interactions%22">Dispersive interactions</searchLink><br /><searchLink fieldCode="DE" term="%22Halogen+compounds%22">Halogen compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Cohesion%22">Cohesion</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+stability%22">Chemical stability</searchLink><br /><searchLink fieldCode="DE" term="%22Electron+density%22">Electron density</searchLink><br /><searchLink fieldCode="DE" term="%22Statistical+energy+analysis%22">Statistical energy analysis</searchLink>
– Name: Abstract
  Label: Abstract
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  Data: Weak hydrogen bonds, pnictogen bonds, and halogen bonds are examined through comprehensive energy decomposition and electron density topology analysis to establish unified characterisation criteria for non‐covalent interactions. Energy decomposition analysis reveals that these interactions exist along a continuum defined by the relative contributions of electrostatic, orbital, and dispersive components, with linear hydrogen bonds exhibiting predominantly electrostatic character, π$$ \pi $$‐hydrogen bonds showing balanced orbital‐dispersion contributions, and pnictogen bonds demonstrating dispersion‐dominated behaviour similar to lighter halogen systems. Non‐covalent interaction (NCI) analysis provides a unifying framework where interaction character correlates systematically with spatial distribution: dispersive interactions generate extended, diffuse NCI volumes whilst electrostatic interactions produce compact, localised regions. The charge‐to‐volume ratio qNCIVNCI$$ \frac{q_{NCI}}{V_{NCI}} $$ emerges as a quantitative descriptor of this localisation continuum, with eigenvalue analysis through δ=λ2/λ1$$ \delta ={\lambda}_2/{\lambda}_1 $$ providing complementary directional information. This electron density‐based classification transcends traditional interaction nomenclature, offering systematic prediction of both structural stability and dynamic behaviour across diverse non‐covalent systems. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Computational Chemistry is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1002/jcc.70268
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        Text: English
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        PageCount: 11
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      – SubjectFull: Hydrogen bonding
        Type: general
      – SubjectFull: Dispersive interactions
        Type: general
      – SubjectFull: Halogen compounds
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      – SubjectFull: Cohesion
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      – SubjectFull: Chemical stability
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      – SubjectFull: Electron density
        Type: general
      – SubjectFull: Statistical energy analysis
        Type: general
    Titles:
      – TitleFull: Energy and Real Space Characteristics of Non‐Covalent Interactions Across the Periodic Table.
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              M: 12
              Text: 12/5/2025
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              Y: 2025
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