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Updated: Oct 9, 2025

The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes
Published on: April 10, 2015
Theoretical mechanistic insights into dinitrogen cleavage by a dititanium hydride complex bearing PNP-pincer ligands
Jimin Yang1, Qingde Zhuo2, Zhenbo Mo2
1State Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology, Dalian 116024, China. houz@riken.jp.
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.
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