A computational study on the capability of borane-cyclic boryl anion adducts to act as hydrogen atom donors
✍ Scribed by Chin-Hung Lai; Pi-Tai Chou
- Book ID
- 102305849
- Publisher
- John Wiley and Sons
- Year
- 2010
- Tongue
- English
- Weight
- 177 KB
- Volume
- 31
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
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 BH 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 BH bond in BH~3~. This study may thus pave another avenue toward Lewis base induced hydrogen atom abstraction in BH~3~. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010