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Energetics, thermal isomerisation and photochemistry of the linkage-isomer system [Ni(Et4dien)(η2-O,ON)(η1-NO2)]

Skelton, Jonathan M., Crespo-Otero, Rachel, Hatcher, Lauren E., Parker, Stephen C., Raithby, Paul R. and Walsh, Aron 2015. Energetics, thermal isomerisation and photochemistry of the linkage-isomer system [Ni(Et4dien)(η2-O,ON)(η1-NO2)]. CrystEngComm 17 (2) 10.1039/C4CE01411A

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Abstract

We present the results of a detailed theoretical study of the linkage isomerisation in [Ni(Et4dien)(η2-O,ON)(η1-NO2)] (Et4dien = N,N,N′,N′-tetraethyldiethylenetriamine). We probe the structure and bonding of the three experimentally-identified isomers in this system through electronic-structure calculations, and we establish possible transition pathways between them using transition-state modelling and periodic solid-state molecular-dynamics simulations. We also explore the photochemical isomerisation reaction using time-dependent density-functional theory. These results provide a thorough account of the linkage isomerisation in this compound, and add insight to ongoing experimental work on this and related systems.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Publisher: Royal Society of Chemistry
ISSN: 1466-8033
Date of First Compliant Deposit: 18 March 2020
Date of Acceptance: 21 August 2014
Last Modified: 24 Mar 2020 11:45
URI: http://orca.cardiff.ac.uk/id/eprint/130482

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