The Potential Function in Short O-H⋯O Bonds. Experimental Evidence and AB Initio Modelling

  • F. Vanhouteghem
  • C. Van Alsenoy
  • A. T. H. Lenstra
Part of the NATO ASI Series book series (NSSB, volume 250)


Short hydrogen bonds (D⋯A distance 2.5 Å) are either symmetric (e.g. acetamide hydrochloride1) or asymmetric (e.g. the hydrogen maleate ion in different metal derivatives2). Neutron studies at different temperatures of the Mg salt of the hydrogen maleate ion indicated no proton disorder3, so a double well potential is not self-evident. Moreover, the alternative H-sites (reversing donor and acceptor) are in general situated in a “forbidden” region of the repulsive constraints plots4.


Acta Cryst Coordinate Water Molecule Harmonic Potential Harmonic Model Metal Derivative 
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    J. C. Speakman, M. S. Lehmann, J. R. Allibon and D. Semmingsen, Acta Cryst. B37, 2098–2100 (1981).Google Scholar
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    G. Olovsson, I. Olovsson and M. S. Lehmann, Acta Cryst. C40, 1521–1526 (1981).Google Scholar
  3. 3.
    F. Vanhouteghem, A. T. H. Lenstra and P. Schweiss, Acta Cryst. B43, 523–528 (1987).Google Scholar
  4. 4.
    J. L. Finney and H. J. Savage, J. Mol Struct. 177, 23–41 (1988).ADSCrossRefGoogle Scholar

Copyright information

© Plenum Press, New York 1991

Authors and Affiliations

  • F. Vanhouteghem
    • 1
  • C. Van Alsenoy
    • 1
  • A. T. H. Lenstra
    • 1
  1. 1.Department of Structural ChemistryAntwerp University (U.I.A.)WilrijkBelgium

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