A computational study on the capability of borane‐cyclic boryl anion adducts to act as hydrogen atom donors

According to our theoretical approaches, a cyclic boryl anion can act as a Lewis base like its isoelectronic counterpart N-heterocyclic carbene, reducing the homolytic bond dissociation energy of B-H in BH(3). However, the donating efficiency is affected by the counter cation in both gas phase and nonpolar solvents. Moreover, we also predict the seven-membered ring boryl anion 5, although it has not yet synthesized, to be the most efficient reagent to reduce the bond dissociation energy of a B-H bond in BH(3). This study may thus pave another avenue toward Lewis base induced hydrogen atom abstraction in BH(3).