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

This study uses computational means to explore the feasibility of N 2 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 H 2 and CO 2 but do not activate N 2 . The present study demonstrates that N 2 is indeed inert, and its activation requires augmentation of the FLPs by an external tool. As we demonstrate here, FLP-mediated N 2 activation can be achieved by an external electric field oriented along the reaction axis of the FLP. Additionally, the study demonstrates that FLP -N 2 activation generates useful nitrogen compound, e.g., hydrazine (H 2 N-NH 2 ). In summary, we conclude that FLP effectively activates N 2 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.