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Related Concept Videos

Hydrogen Bonds01:04

Hydrogen Bonds

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A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...
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Hydrogen Bonds00:26

Hydrogen Bonds

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Hydrogen bonds are weak attractions between atoms that have formed other chemical bonds. One of these atoms is electronegative, like oxygen, and has a partial negative charge. The other is a hydrogen atom that has bonded with another electronegative atom and has a partial positive charge.
Hydrogen Bonds Control the World!
Because hydrogen has very weak electronegativity when it binds with a strongly electronegative atom, such as oxygen or nitrogen, electrons in the bond are unequally shared....
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The Debye–Hückel Theory of Electrolyte Solutions01:27

The Debye–Hückel Theory of Electrolyte Solutions

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The Debye–Hückel theory, established by Peter Debye and Erich Hückel in 1923, is a fundamental concept in physical chemistry. It provides an understanding of the behavior of strong electrolytes in solution, particularly explaining their deviations from ideal behavior.The theory is based on Coulombic interactions (the attraction or repulsion between charged particles) between ions in solution. In an ionic solution, oppositely charged ions tend to attract each other. This means...
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VSEPR Theory and the Effect of Lone Pairs04:01

VSEPR Theory and the Effect of Lone Pairs

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Effect of Lone Pairs of Electrons on Molecule Geometry
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Noncovalent Attractions in Biomolecules02:35

Noncovalent Attractions in Biomolecules

66.0K
Noncovalent attractions are associations within and between molecules that influence the shape and structural stability of complexes. These interactions differ from covalent bonding in that they do not involve sharing of electrons.
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
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VSEPR Theory02:37

VSEPR Theory

15.7K
Valence shell electron-pair repulsion theory (VSEPR theory) enables us to predict the molecular structure around a central atom from an examination of the number of bonds and lone electron pairs in its Lewis structure. The VSEPR model assumes that electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between these electron pairs by maximizing the distance between them. The electrons in the valence shell of a central atom form either bonding...
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Analyzing Protein Dynamics Using Hydrogen Exchange Mass Spectrometry
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Correcting long-range electrostatic interactions in multiple hydrogen-bonded systems by experimental electron

Mian He Xu1, Ting Zhao1, Long Qi Yang2

  • 1School of Chemistry, Fuzhou University, Fuzhou, Fujian 350116, People's Republic of China.

Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|March 25, 2026
PubMed
Summary
This summary is machine-generated.

Precise evaluation of hydrogen-bond energies in supramolecular polymers is crucial. Experimental electron densities (EEDs) and energy decomposition analysis (EDA) accurately predict binding constants, highlighting long-range electrostatic interactions.

Keywords:
electron densityenergy decomposition analyseslong-range electrostatic interactionmultiple hydrogen-bonded systems

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Area of Science:

  • Supramolecular chemistry
  • Materials science
  • Computational chemistry

Background:

  • Supramolecular polymers are vital for applications in biomedicine, molecular machines, sensing, and self-healing materials.
  • Accurate hydrogen-bond energy evaluation is essential for designing these advanced materials.

Purpose of the Study:

  • To investigate the experimental electron densities (EEDs) of representative quadruple hydrogen-bonded dimers.
  • To perform comparative energy decomposition analyses (EDA) using both experimental and theoretical electron densities.
  • To validate the role of long-range electrostatic interactions in multiple hydrogen-bonded systems.

Main Methods:

  • High-resolution single-crystal X-ray diffraction was used to obtain EEDs for ureidopyrimidinone (DDAA, DADA) and ureidotriazine (DADA) dimers.
  • Energy Decomposition Analysis (EDA) was performed on both experimental and theoretical electron densities.
  • Results were compared with experimentally determined binding constants.

Main Results:

  • The EDA of EEDs showed good agreement with experimentally determined binding constants.
  • Discrepancies observed in theoretical EDA and secondary electrostatic interaction models were corrected.
  • The pivotal role of long-range electrostatic interactions in governing multiple hydrogen-bonded systems was confirmed.

Conclusions:

  • The EDA-EED approach provides a reliable benchmark for theoretical methods describing long-range electrostatic interactions.
  • This method is crucial for the rational design and development of supramolecular systems.
  • Understanding these interactions is fundamental for advancing supramolecular chemistry and materials science.