TITLE

Hydrogen bonds: relation between lengths and electron densities at bond critical points

AUTHOR(S)
Tang, T.-H.; Deretey, E.; Knak Jensen, S. J.; Csizmadia, I. G.
PUB. DATE
February 2006
SOURCE
European Physical Journal D -- Atoms, Molecules, Clusters & Opti;Feb2006, Vol. 37 Issue 2, p217
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The electron densities for a number of molecules with either inter- or intra-molecular hydrogen bonds are analyzed using the theory of atoms in molecules. The levels of theory used include second order Møller Plesset and density functional methods. The molecules investigated ranges from small molecules/ions to an alanine octa-peptide. The hydrogen bond length, BL, varies from 1.15 to 3.01 Å and ρb, the electron density at the bond critical point, spans the interval 0.0033 to 0.168 (au). We find that the data may be represented by the relation $\rho_{b} = A \exp (-B\times {\it BL}$ ), where A and B are empirical constants. The relation is compared to a similar relation derived from solid state experiments. Since the ρb values are related to the bond strengths, this general relationship may useful for hydrogen bond studies.
ACCESSION #
19500181

 

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