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A model for the hydrogen bond.

L C Allen1

  • 1Department of Chemistry, Princeton University, Princeton, New Jersey 08540.

Proceedings of the National Academy of Sciences of the United States of America
|December 1, 1975
PubMed
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A new model explains linear hydrogen bond properties using three molecular parameters: bond dipole moment, ionization potential difference, and lone-pair electron length. This model accurately predicts dimerization energy, charge transfer, and spectral characteristics.

Area of Science:

  • Physical Chemistry
  • Theoretical Chemistry
  • Computational Chemistry

Background:

  • Hydrogen bonds are crucial in chemistry and biology.
  • Existing models may not fully capture the nuances of linear hydrogen bond interactions.
  • Understanding these interactions is key to predicting molecular behavior.

Purpose of the Study:

  • To develop a novel theoretical model for linear hydrogen bonds.
  • To elucidate the key physical parameters governing hydrogen bond behavior.
  • To provide a framework for predicting various properties of hydrogen-bonded systems.

Main Methods:

  • Devised a model based on three physical parameters of isolated donor molecules: bond dipole moment (μA-H), ionization potential difference (ΔI), and lone-pair electron length (l).

Related Experiment Videos

  • Applied the model to analyze and predict properties such as dimerization energy, charge transfer, and spectral characteristics.

    • Main Results:

    • The model successfully explains dimerization energy, charge transfer, and internuclear separation.
    • It accurately predicts directionality, stretching force constants, and dimer dipole moments.
    • The model also accounts for infrared intensity enhancement in hydrogen-bonded systems.

    Conclusions:

    • The proposed model offers a simplified yet powerful approach to understanding linear hydrogen bonds.
    • The three key parameters (μA-H, ΔI, l) are fundamental in characterizing hydrogen bond interactions.
    • This model can serve as a valuable tool for theoretical and experimental investigations in chemistry.