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

摘要

The calculation of complexes R_nBF_3-n centre dot HF ( there is R = CH_3 and C_2H_5) 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_nBF_3-n centre dot HF have rather high acid strength (pK_(propor. to) = -17.9-14.9).