Reviews

Russian Chemical Bulletin

, Volume 55, Issue 1, pp 1-15

First online:

The nature and energy characteristics of intramolecular hydrogen bonds in crystals

  • K. A. LyssenkoAffiliated withA. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences
  • , M. Yu. AntipinAffiliated withA. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences

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Abstract

The review concerns the results of systematic X-ray diffraction studies of the electron density distribution in the crystals of compounds with strong intramolecular hydrogen bonds N-H...O, O-H...O, O-H...N, and N-H...S. The advantages of the topological analysis of the electron density distribution function in the analysis of the nature and estimation of the H-bond energies directly from experimental data are discussed.

Key words

X-ray diffraction studies quantum chemical calculations topological analysis electron density distribution function intramolecular hydrogen bond N-H...O, O-H...O, O-H...N, and N-H...S proton transfer in crystals