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

Abstract

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 BH3. 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 BH3. This study may thus pave another avenue toward Lewis base induced hydrogen atom abstraction in BH3. © 2010 Wiley Periodicals, Inc.