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

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

The calculation of complexes R n BF 3-n . HF (there is R = CH 3 and C 2 H 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 estim...

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Veröffentlicht in:International journal of polymeric materials 2000-09, Vol.47 (2-3), p.513-518
Hauptverfasser: Babkina, V. A., Sangalov, Yu. A., Minsker, K. S., Ponomarev, O. A., Fedunov, R. G., Malyshev, A. G., Zaikov, G. E., Belousov, A. S.
Format: Artikel
Sprache:eng
Schlagworte:
acid strength
Boron Fluoride
complexes
Hydrogen Fluorine
theoretical calculations
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Zusammenfassung:The calculation of complexes R n BF 3-n . HF (there is R = CH 3 and C 2 H 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 n BF 3-n HF have rather high acid strength (pK a = 17.9 14.9).
ISSN:0091-4037
1563-535X
DOI:10.1080/00914030008035084