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The mechanism of dinitrogen cleavage by a PNP-coordinated dititanium polyhydride complex has been computationally investigated. A "multi-state reactivity" scenario has been disclosed for the whole process of N2 coordination and… Click to show full abstract
The mechanism of dinitrogen cleavage by a PNP-coordinated dititanium polyhydride complex has been computationally investigated. A "multi-state reactivity" scenario has been disclosed for the whole process of N2 coordination and activation. Remarkably, the H2 elimination prior to the N-N cleavage is accomplished by the coupling of two terminal hydrides, and planar PNP-pincer ligand could stabilize the corresponding transition state. Besides, the tetrahydrofuran (THF) solvent could also promote the H2 elimination due to the similar polarity of the corresponding intermediates or transition states to THF molecule.
Journal Title: Dalton transactions
Year Published: 2021
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