Acta Crystallographica Section B

Structural Science

Volume 55, Part 4 (August 1999)

research papers

Acta Cryst. (1999). B55, 563-572 [ doi:10.1107/S0108768199002128 ]

Topological analysis of the electron density in hydrogen bonds

E. Espinosa, M. Souhassou, H. Lachekar and C. Lecomte

Abstract: Topological analysis of the experimental electron density [rho] (r) in hydrogen-bonding regions has been carried out for a large number of organic compounds using different multipole models and techniques. Relevant systematic relationships between topological properties at the critical points and the usual geometric parameters are pointed out. Results involving X-ray data only and joint X-ray and neutron data, as well as special hydrogen bonding cases (symmetric, bifurcated, peptide bonds, etc.) are included and analysed in the same framework. A new classification of hydrogen bonds using the positive curvature of the electron density at the critical point $[\lambda_3({\bf r}_{\rm CP})]$ is proposed.

Keywords: Hydrogen bonding; Topological analysis; Electron density.