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The df-d Dative Bonding in a Uranium-Cobalt Heterobimetallic Complex for Efficient Nitrogen Fixation.

Inorg Chem; 58(11): 7433-7439, 2019 Jun 03.
Artigo em Inglês | MEDLINE | ID: mdl-31117628
Single transition-metal site catalysts with s-, p-, or d-block atom anchor for nitrogen fixation have been extensively studied, and yet the studies of the f-block atom anchor are rarely reported. Thus, we investigate the feasibility of using a newly synthesized U-Co complex featuring a single CoI site coordinated by tetrakis(phophinoamide) and an UIV anchor for N2-to-NH3 conversion by theoretical modeling. We characterize the evolution of oxidation states of U and Co along the reaction pathways from ab initio density matrix renormalization group (DMRG) calculations, and we find that the variation of the Co → U dative bond is correlated with the changes of oxidation states. Both uranium and cobalt can serve as electron reservoirs to facilitate breaking the N-N bond. Our study demonstrates the viability of metal → metal dative bonds, particularly the df-d one, for the reduction of N2 to NH3, and thus, this opens up a new avenue to the rational design of efficient catalyst for nitrogen fixation.