## Abstract

In this work applicability of proton donor group stretching vibration force constants k_{s} and intermolecular stretching force constants k_{σ} 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 (r_{FH}, r_{FF}) based on k_{s} and k_{σ} values are proposed.

Original language | English |
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Article number | 118677 |

Journal | Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy |

Volume | 241 |

DOIs | |

Publication status | Published - 5 Nov 2020 |

## Scopus subject areas

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