The mechanism of the replacement of aluminum atoms in 1-ethyl-3-alkylalumolanes by boron atoms with boron halides

In this study, the mechanism of the replacement reaction of an aluminum atom by a boron atom in the 1-ethyl-3-substituted alumolanes with boron halides is proposed. Theoretical and experimental justifications based on the DFT quantum chemical calculations of the energy parameters of possible reaction routes coupled with monitoring of the reaction between 1-ethyl-3-butylalumolane and BF 3 ·Et 2 O, BCl 3 and BBr 3 using 1 H, 13 C, 11 B and 27 Al NMR spectroscopy are provided. For the first time, the theoretically and experimentally substantiated mechanism of the replacement of aluminum atoms by boron atoms in five-member cycles is proposed.