Structural Chemistry

, Volume 10, Issue 2, pp 157–159 | Cite as

A General Equation Holds for the Geometry of Hydrogen Bonds with O and N Acceptors

  • Ibon Alkorta
  • José Elguero
Article

Abstract

A unique equation able to correlate two geometrical parameters in hydrogen-bonded (HB) systems, the X—H covalent bond distance of the donor and the H•••Y distance of the acceptor, has been devised. The equation is able to fit high-quality crystallographic data of different HB donors and several nitrogen and oxygen acceptors.

Hydrogen bonds bond length relationships ab initio and crystallographic data 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

NOTES AND REFERENCES

  1. 1.
    Scheiner, T. Hydrogen Bonding. A Theoretical Perspective, Oxford University Press: New York, 1997.Google Scholar
  2. 2.
    Scheiner, T., ed, Molecular Interactions. From van der Waals to Strongly Bound Complexes. Wiley: Chichester, 1997.Google Scholar
  3. 3.
    Jeffrey, G. A. An Introduction to Hydrogen Bonding. Oxford University Press: New York, 1997.Google Scholar
  4. 4.
    Alkorta, I.; Rozas, I.; Elguero, J. Chem. Soc. Rev. 1998, 27, 163.Google Scholar
  5. 5.
    Dickert, F. L.; Keppler, M.; Zwissler, G. K.; Obermeier, E. Ber. Bunsenges, Phys. Chem. 1996, 100, 1312.Google Scholar
  6. 6.
    Kato, T.; Kubota, Y.; Uryu, T.; Ujiie, S. Angew. Chem., Int. Ed. Engl. 1997, 36, 1617.Google Scholar
  7. 7.
    Steiner, T.; Saenger, W. Acta Crystallogr., Sect. B 1994, 50, 348.Google Scholar
  8. 8.
    Steiner, T. J. Chem. Soc., Chem. Commun. 1995, 1331.Google Scholar
  9. 9.
    Ramos, M.; Alkorta, I.; Elguero, J.; Golubev, N. S.; Denisov, G. S.; Benedict, H.; Limbach, H. H. J. Phys. Chem. A, 1997, 101, 9791.Google Scholar
  10. 10.
    Brown, I. D. Acta Crystallogr. Sect B 1992, 48, 553.Google Scholar
  11. 11.
    Alkorta, I.; Rozas, I.; Elguero, J. Struc. Chem. 1998, 9, 243.Google Scholar
  12. 12.
    Alkorta, I.; Rozas, I.; Elguero, J. Theochem 1998, 452, 227.Google Scholar
  13. 13.
    Del Bene, J. E.; Persona, W. B.; Szczepaniak, K. Chem. Phys. Lett. 1995, 247, 89.Google Scholar
  14. 14.
    Del Bene, J. E., Persona, W. B.; Szczepaniak, K. Mol. Phys. 1996, 89, 47.Google Scholar
  15. 15.
    Boyd, R. J.; Choi, S. C. Chem. Phys. Lett. 1985, 120, 80.Google Scholar
  16. 16.
    Boyd, R. J.; Choi, S. C. Chem. Phys. Lett. 1986, 129, 62.Google Scholar
  17. 17.
    Dewar, M. J. S. The Molecular Orbital Theory of Organic Chemistry. McGraw-Hill: New York, 1969, p. 421.Google Scholar
  18. 18.
    Exner, O. In Advances in Linear Free Energy Relationships, N. B. Chapman; J. Shorter, eds. Plenum Press: London, 1972.Google Scholar

Copyright information

© Plenum Publishing Corporation 1999

Authors and Affiliations

  • Ibon Alkorta
    • 1
  • José Elguero
    • 1
  1. 1.Instituto de Química Médica (C.S.I.C.)MadridSpain

Personalised recommendations