Correlation relationships between the energy and spectroscopic parameters of complexes with F···HF hydrogen bond

Abstract

Twenty six complexes with a F···HF hydrogen bond have been theoretically considered. Correlation relationships between the bond energy and IR and NMR parameters—the frequency shift Δν of the ν(HF) stretching vibration and the change in the proton chemical shift Δδ¹Н caused by complexation—have been constructed. In the entire range of existence (energy 1–200 kJ/mol), the plots obey the power law for the optical spectrum and the linear law for the NMR spectrum.