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H2 activation by zirconaziridinium ions: σ-bond metathesis versus frustrated Lewis pair reactivity

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Abstract

Zirconaziridinium ions [Cp2Zr(η2-CH2NR2)]+ can potentially activate H2 by two routes: σ-bond metathesis or FLP reactivity. We show here that Zr–C hydrogenolysis by σ-bond metathesis precedes and enables subsequent heterolytic H2 cleavage through FLP pathways. DFT calculations show the involvement of transition states with approximately linear N⋯H⋯H and bent Zr⋯H⋯H arrangements without any direct Zr–amine interaction.

Graphical abstract: H2 activation by zirconaziridinium ions: σ-bond metathesis versus frustrated Lewis pair reactivity

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Article information


Submitted
05 Dec 2019
Accepted
17 Jan 2020
First published
17 Jan 2020

Chem. Commun., 2020, Advance Article
Article type
Communication

H2 activation by zirconaziridinium ions: σ-bond metathesis versus frustrated Lewis pair reactivity

P. H. M. Budzelaar, D. L. Hughes, M. Bochmann, A. Macchioni and L. Rocchigiani, Chem. Commun., 2020, Advance Article , DOI: 10.1039/C9CC09466K

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