In this work applicability of proton donor group stretching vibration force constants ks and intermolecular stretching force constants kσ for evaluations of hydrogen bond strength and geometry are discussed. For a set of 30 complexes with F···HF hydrogen bonds in a wide range 0.5–48 kcal/mol by means of quantum chemical calculations equilibrium geometries, complexation energies, vibrational frequencies and corresponding force constants were calculated (MP2/aug-cc-pVTZ). It is shown, that properties of a hydrogen bond are more strictly correlated with the values of force constants than with vibrational frequencies. Easy-to-use equations for estimations of hydrogen bond energy ∆E and geometry (rFH, rFF) based on ks and kσ values are proposed.

Original languageEnglish
Article number118677
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Publication statusPublished - 5 Nov 2020

Scopus subject areas

  • Analytical Chemistry
  • Atomic and Molecular Physics, and Optics
  • Instrumentation
  • Spectroscopy

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