https://doi.org/10.1140/epjd/e2005-00317-0
Hydrogen bonds: relation between lengths and electron densities at bond critical points
1
Department of Chemistry, McMaster University, Hamilton, Ontario L8S
4M1, Canada
2
Lash Miller Chemical Laboratories, 80 St. George Street,
University of Toronto, Toronto, Ontario M5S 3H6, Canada
3
Department of
Chemistry, Langelandsgade 140, University of Aarhus, 8000 Aarhus C,
Denmark
4
Department of Chemistry and Chemical Informatics, Faculty of
Education, University of Szeged, Boldogasszony sgt. 6, 6725 Szeged,
Hungary
Corresponding author: a kemskj@chem.au.dk
Received:
3
June
2005
Revised:
8
September
2005
Published online:
29
November
2005
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 
, 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
), where A and B are empirical constants. The relation is
compared to a similar relation derived from solid state experiments. Since
the values are related to the bond strengths, this general
relationship may useful for hydrogen bond studies.
PACS: 71.15.-m – Methods of electronic structure calculations / 31.15.-p – Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2005
