Issue 3, 2022

Theoretical mechanistic insights into dinitrogen cleavage by a dititanium hydride complex bearing PNP-pincer ligands

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.

Graphical abstract: Theoretical mechanistic insights into dinitrogen cleavage by a dititanium hydride complex bearing PNP-pincer ligands

Supplementary files

Article information

Article type
Paper
Submitted
13 Nov 2021
Accepted
08 Dec 2021
First published
09 Dec 2021

Dalton Trans., 2022,51, 918-926

Theoretical mechanistic insights into dinitrogen cleavage by a dititanium hydride complex bearing PNP-pincer ligands

J. Yang, Q. Zhuo, Z. Mo, Z. Hou and Y. Luo, Dalton Trans., 2022, 51, 918 DOI: 10.1039/D1DT03852D

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