Dinitrogen Activation within Frustrated Lewis Pairs Is Promoted by Adding External Electric Fields

This study uses computational means to explore the feasibility of N₂ cleavage by frustrated Lewis pair (FLPs) species. The employed FLP systems are phosphane/borane (1) and carbene/borane (2). Previous studies show that 1 and 2 react with H₂ and CO₂ but do not activate N₂. The present study demonstrates that N₂ is indeed inert, and its activation requires augmentation of the FLPs by an external tool. As we demonstrate here, FLP-mediated N₂ activation can be achieved by an external electric field oriented along the reaction axis of the FLP. Additionally, the study demonstrates that FLP -N₂ activation generates useful nitrogen compound, e.g., hydrazine (H₂N-NH₂). In summary, we conclude that FLP effectively activates N₂ in tandem with oriented external electric fields (OEEFs), which play a crucial role. This FLP/OEEF combination may serve as a general activator of inert molecules.