Electronic structure of friedel crafts catalysts BF3+HF |
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| Authors: | Estanislao Silla Eolo Scrocco Jacopo Tomasi |
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| Institution: | 1. Facultad de Ciencias, Universitad Autonoma, Madrid 34, Spain
2. Laboratorio di Chimica Quantistica ed Energetica Molecolare de CNR, Pisa
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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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