Theoretical calculation of regioselectivity and solvation effects on B–H activation of O-carborane guided by directing group

Abstract

A DFT study was performed to uncover the regioselectivity, directing group, ligand, and solvation effect in B–H activation. The reaction mechanisms of the neutral and cationic pathways were unveiled.

Migration Mechanism of the B−H Activation of Carboranes

“…The ωB97X‐D/BSII level [43–44] was used to calculate solvation single‐point energies and provide accurate energy information, in which BSII denotes the SDD basis set for heavy atoms and the 6‐311+G(d, p) [45] basis set for the other atoms. The hybrid density functional B3LYP and ωB97X‐D method is reliable, which has been used in previous studies [46–49] . The energies discussed in this paper are Gibbs free energies (kcal/mol) in the solution.…”

“…The hybrid density functional B3LYP and ωB97X-D method is reliable, which has been used in previous studies. [46][47][48][49] The energies discussed in this paper are Gibbs free energies (kcal/mol) in the solution. The electron localization function (ELF), localized orbital locator (LOL), and bond order were drawn by Multiwfn software.…”