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
Number of pages6
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume241
DOIs
StatePublished - 5 Nov 2020

    Scopus subject areas

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

    Research areas

  • Force constants, Hydrogen bonds, IR spectroscopy, Quantum chemistry, Vibrational frequency, VIBRATION, AB-INITIO, STRENGTH, DIMERS, SHIFT, SPECTROSCOPY, MOLECULAR-COMPLEXES, SPECTRA, MATRIX-ISOLATION, HALOGEN BOND

ID: 61522324