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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.
Original language | English |
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Pages (from-to) | 383-394 |
Number of pages | 12 |
Journal | CrystEngComm |
Volume | 17 |
Issue number | 2 |
Early online date | 26 Aug 2014 |
DOIs | |
Publication status | Published - 14 Jan 2015 |
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Dive into the research topics of 'Energetics, thermal isomerisation and photochemistry of the linkage-isomer system [Ni(Et4dien)(η2-O,ON)(η1-NO2)]'. Together they form a unique fingerprint.Projects
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Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly
Raithby, P. (PI), Burrows, A. (CoI), Lewis, D. (CoI), Marken, F. (CoI), Parker, S. (CoI), Walsh, A. (CoI) & Wilson, C. (CoI)
Engineering and Physical Sciences Research Council
1/11/12 → 30/04/18
Project: Research council