Theoretical Study of the Hydroalumination Reaction of Cyclopropane with Alane

Abstract

ABSTRACT. The hydroalumination of cyclopropane has been investigated using the B3LYP density functional method employing several split-valence basis sets. It is shown that the reaction proceeds via an intermediate weakly bound complex and a four-centered transition state. Calculations at higher levels of theory were also performed at the geometries optimized at the B3LYP level, but only slight changes in the barriers were observed. Structural parameters for the transition state are also reported.

Addition Reaction of Cyclopropane with Magnesium Dihydride (MgH2): A Theoretical Study

“…Cyclopropane is known to undergoe addition reactions, 4 and computational studies on the hydroboration and hydroalumination 5,6 of cyclopropane have been reported from this. 5 To our knowledge there have been no reports of theoretical studies of the reaction of cyclopropane with MgH 2 .…”