Skelton, Jonathan M., Crespo-Otero, Rachel, Hatcher, Lauren E. ![]() ![]() |
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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 |
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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: | 03 May 2023 07:24 |
URI: | https://orca.cardiff.ac.uk/id/eprint/130482 |
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