Theoretical Estimation of Acid Strength of Fluorine Hydrogen-Boron Fluoride Complexes

Abstract The calculation of complexes R n BF3-n . HF (there is R = CH3 and C2H5) has been carried out by the quantum-chemical semi-empirical MNDO method in Dewar and Teel parameterization. The geometrical and electronic structure of these complexes was obtained. On an example of simple H-acids we estimated their acid strength. We found that irrespective of the ligand surrounding of B atom the complexes R n BF3-n HF have rather high acid strength (pK a = 17.9 14.9). Key Words: Hydrogen FluorineBoron Fluoridecomplexesacid strengththeoretical calculations