A common mistake made when analyzing Lewis basicity is to attribute the bond dissociation energy of a Lewis pair as the strength of the Lewis base. However, this method does not address the definition of Lewis basicity. In this study, we investigate the effect of adding substituents to the nitrogen side of ammonia borane in order to determine trends that can be used to predict the ability of the nitrogen to donate its electrons. The Lewis basicity will be gauged by looking at substituent overlap with the lone pair on nitrogen, the change in the population of nitrogen valence between the bonded and unbounded species, and the energy associated with the transfer of electron density from the lone pair of nitrogen into the empty p-orbital of boron. These trends were then used to predict the Lewis basicity of other Lewis pairs.

Computational determination of trends contributing to Lewis basicity

244th National Meeting (2012)

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