Hydroboration of Cyclopropane: A Transition State Study

Abstract

Abstract:The hydroboration 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 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.

Hydroboration of Substituted Cyclopropane: A Density Functional Theory Study

“…We have theoretically investigated the hydroboration of cyclopropane [6] in which the borane moiety was situated along the plane of cyclopropane ring. After that the possibility of borane moiety perpendicular to cyclopropane ring has been reported [7] at different method and basis set. The reaction is similar to hydroboration of cyclopropane, that is, hydroalumination of cyclopropane with alane (AlH 3 ) [8] reported.…”

“…After that the possibility of borane moiety perpendicular to cyclopropane ring has been reported [7] at different method and basis set. The reaction is similar to hydroboration of cyclopropane, that is, hydroalumination of cyclopropane with alane (AlH 3 ) [8] reported. In this paper we present our computational studies on the reactions of BH 3 with cyclopropane in which the hydrogen atom is replaced with six different kinds of substituents (-F, -Cl, -CN, -NC, -CH 3 , and -(CH 3 ) 2 ) at DFT level of theory using 6-31G * * basis set in each case.…”