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

This study uses computational means to explore the feasibility of N cleavage by frustrated Lewis pair (FLPs) species. The employed FLP systems are phosphane/borane () and carbene/borane (). Previous studies show that and react with H and CO but do not activate N. The present study demonstrates that N is indeed inert, and its activation requires augmentation of the FLPs by an external tool. As we demonstrate here, FLP-mediated N activation can be achieved by an external electric field oriented along the reaction axis of the FLP. Additionally, the study demonstrates that FLP -N activation generates useful nitrogen compound, e.g., hydrazine (HN-NH). In summary, we conclude that FLP effectively activates N 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.