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Published in 2021 at "Dalton transactions"
DOI: 10.1039/d1dt03852d
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…
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Keywords:
cleavage;
pnp pincer;
dinitrogen cleavage;