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

T V Tyumkina L I TulyabaevaS M IdrisovaDenis N Islamov Leonard M KhalilovU M Dzhemilev

Published in: Physical chemistry chemical physics : PCCP (2023)

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.

Keyphrases

molecular dynamics
electron transfer
density functional theory
ionic liquid
molecular docking
molecular dynamics simulations
crystal structure