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Hydrogen bond detection.

Jens Thar1, Barbara Kirchner

  • 1Theoretische Chemie, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany.

The Journal of Physical Chemistry. A
|March 24, 2006
PubMed
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This study refines detecting hydrogen bonds using a quantum chemical descriptor, the shared-electron number (sigma(HA)). This improved method accurately quantifies hydrogen bond strength in various molecular systems.

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Molecular Interactions

Background:

  • Hydrogen bonds are crucial in molecular interactions.
  • Previous methods for quantifying hydrogen bond strength exist.
  • The shared-electron number (sigma(HA)) is a potential descriptor for hydrogen bond strength.

Purpose of the Study:

  • To improve the detection and quantification of hydrogen bonds using a single quantum chemical descriptor.
  • To validate the linear relationship between interaction energy and sigma(HA).
  • To explore the impact of acceptor atom classification on accuracy.

Main Methods:

  • Utilized a supermolecular approach to calculate interaction energies.
  • Applied linear regression analysis correlating interaction energy with sigma(HA).

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  • Performed subset linear regression based on acceptor atom classification.

    • Main Results:

    • Confirmed a linear dependence between interaction energy and sigma(HA) for ~120 hydrogen-bonded complexes.
    • Demonstrated improved accuracy by classifying hydrogen bonds based on acceptor atoms.
    • Case studies on alcohols and nucleic acid base pairs showed the method's utility.
    • Quantified N1...N3 hydrogen bond strength at ~30 kJ/mol.
    • Showed A-U pairs are stronger than A-T complexes with environmental effects.

    Conclusions:

    • The shared-electron number (sigma(HA)) is a reliable descriptor for hydrogen bond strength.
    • Classifying hydrogen bonds by acceptor atom enhances detection accuracy.
    • The method provides quantitative insights into hydrogen bonding in biological and chemical systems.