Reduction of Dinitrogen via 2,3′-Bipyridine-Mediated Tetraboration
2020
Li, Longfei | Wu, Zeyu | Zhu, Huajie | Robinson, Gregory H. | Xie, Yaoming | Schaefer, Henry F.
A new molecular system for nitrogen reduction, involving a 2,3′-bipyridine-anchored, end-on-bridging dinitrogen complex of the Me₂B–BMe₂ intermediate (4), has been explored by theoretical methods. The 2,3′-bipyridine-mediated cleavage of the Bₛₚ₃–Bₛₚ₃ bond in 4 may lead to transient electron-rich sp³-hybridized boron species and subsequent activation of the strong N≡N triple bond of the complexed N₂. Through a boryl transfer sequence, a catalytic cycle may be achieved for the reductive addition of diboranes to a dinitrogen molecule with an energy span of 23 kcal/mol. In addition, the reaction is exothermic by 80.5 kcal/mol, providing a substantive chemical driving force.
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