Understanding the enhanced reactivity of strained intermolecular Frustrated Lewis Pairs

Abstract

The poorly understood factors controlling the enhancedreactivity of strained intramolecular frustrated Lewis pairs (FLPs) having a rigid biphenylene tether have been quantitatively explored in detail by means of computational methods. With the help of the activation strain model of reactivity and theenergy decomposition analysis methods, the challenging alleneactivation reaction has been selected and compared to theanalogous process mediated by a related intramolecular FLPhaving a more flexible tether, which is significantly less reactive.In addition, the influence of the nature of the Lewis acid atomon the reactivity of the strained FLP has been considered aswell showing that the reactivity steadily decreases when goingdown in group 13.