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On differences between hydrogen bonding and improper blue-shifting hydrogen bonding.

Wiktor Zierkiewicz1, Petr Jurecka, Pavel Hobza

  • 1Institute of Organic Chemistry and Biochemistry and Center for Biomolecules and Complex Molecular Systems, Academy of Sciences of the Czech Republic, 166 10 Praha 6 (Czech Republic). wiktor@ichn.ch.pwr.wroc.pl

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|May 11, 2005
PubMed
Summary

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The study reveals that dispersion forces, not just electric fields, are crucial for understanding blue-shifting hydrogen bonds. These forces compress the bond, influencing its spectral shift.

Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Spectroscopy

Background:

  • Hydrogen bonding is fundamental in chemistry and biology.
  • Improper blue-shifting hydrogen bonds exhibit unique spectral properties.
  • The precise origins of blue-shifting hydrogen bonding remain debated.

Purpose of the Study:

  • To investigate the factors governing standard and improper blue-shifting hydrogen bonds.
  • To elucidate the role of attractive forces in hydrogen bond behavior.
  • To differentiate the contributions of electrostatics and dispersion in H-bond complexes.

Main Methods:

  • Computational chemistry methods: Hartree-Fock (HF), Møller-Plesset perturbation theory (MP2), and density functional theory (B3LYP).
  • Basis sets employed: 6-31G(d,p) and 6-311++G(d,p).

Related Experiment Videos

  • Symmetry-Adapted Perturbation Theory (SAPT) for interaction energy decomposition.

    • Main Results:

    • Dispersion forces significantly contribute to improper blue-shifting hydrogen bonds, contrary to solely electrostatic explanations.
    • In blue-shifting complexes, dispersion energy exceeds induction energy.
    • In red-shifting complexes, induction energy is typically larger than dispersion energy.
    • Dispersion compresses the hydrogen bond, increasing Pauli repulsion and contributing to the blue shift.

    Conclusions:

    • The electric field of the proton acceptor alone does not explain blue-shifting hydrogen bonds.
    • Dispersion forces play a critical role in compressing hydrogen bonds, influencing both blue and red shifts.
    • A comprehensive understanding requires considering both electrostatic and dispersion interactions.