Abstract
The MNDO method with optimization of geometric parameters has been used to study the fragments of the potential energy surface for the acylium cation MeC+, radical dication MeCO2+., and the (1 ∶n) complexes of general formula MeCOCl ·nAlCl3 (wheren=1, 2, 3). The stability of these complexes with respect to certain dissociation mechanisms has been studied. The calculations show that the the hitherto unknown RCOCl · 2AlCl3 and RCOCl · 3AlCl3 can actually exist. Moreover, it has been shown that there can be complexes where the charge on the strongly electrophilic carbon atom is greater than that of the carbon in the acylium cation. The result of the study provided an explanation for the superacidity of the RCOX · 2AlX3 systems in reactions with saturated hydrocarbons.
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