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Electronic structure of friedel crafts catalysts BF3+HF

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Abstract

SCF MO LCAO calculations using two different gaussian basis sets have been performed for the species HF, F, BF3, BF 4 and HBF4 with geometry optimization. Differences in electrophilicity and proton donating capability of HF due to the formation of the adduct with BF3 are evidenced and discussed.

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This work was performed during a stay of E.S. at the Laboratorio di Chimica Quantistica ed Energetica Molecolare del CNR.

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Silla, E., Scrocco, E. & Tomasi, J. Electronic structure of friedel crafts catalysts BF3+HF. Theoret. Chim. Acta 40, 343–348 (1975). https://doi.org/10.1007/BF00668339

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