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The Electron Density of the Hydrogen Bond

Ivar Olovsson ; Institute of Chemistry, University of Uppsala, Sweden

Puni tekst: engleski pdf 19.641 Kb

str. 171-190

preuzimanja: 93



The general features of the electron density in hydrogen bonds,
as derived from recent diffraction investigations and quantum mechanical calculations, are summarized.
In hydrogen bonds of weak and intermediate strengths, the
electron distribution can be considered simply as a superposition
of the densities of the undisturbed, constituent monomers. The·
modification actually taking place as the molecules interact with
each other in the crystal, constitutes only a second-order effect,
hardly detectable in the experimental maps. In very strong hydrogen
bonds, however, a modification of the original monomer densities
is quite noticeable. Special interest is concentrated on the
electron distribution in the lone-pair region.

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