Ab Initio Calculations and Many Body Analysis of the Water Tetramer

  • J. E. H. Koehler
  • W. Saenger
Conference paper

Abstract

Cyclic and chainlike structures of hydrogen bonds have been observed experimentally in crystal structures of molecules of biological interest which contain hydroxy1-groups and cocrystal1ize with water (Betzel et al. 1984; Zabel et al. 1986; Vernon et al. 1982). Beyond the additive energy of these arrangements there is a stabilization caused by cooperative effects (Clementi et al. 1980). The additional energy gained in these associates is explained by the polarizabi1ity of the 0-H groups which are able to function as donors and acceptors in homo-, anti- or hetero-oriented extended hydrogen bonding patterns. Cyclic structures are preferred over chainlike ones because they contain the maximum number of bonds (Saenger 1979; Del Bene et al. 1970). The analysis and the definition of a measure for the amount of hydrogen bond cooperativity is the subject of this investigation.

Keywords

Hydrate Pyrimidine Purine Barbiturate 

References

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Copyright information

© Springer-Verlag Berlin Heidelberg 1987

Authors and Affiliations

  • J. E. H. Koehler
    • 1
  • W. Saenger
    • 1
  1. 1.Institut für KristallographieFreie Universität BerlinGermany

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