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Issue 2, 2015
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Energetics, thermal isomerisation and photochemistry of the linkage-isomer system [Ni(Et4dien)(η2-O,ON)(η1-NO2)]

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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.

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

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Publication details

The article was received on 08 Jul 2014, accepted on 21 Aug 2014 and first published on 26 Aug 2014


Article type: Paper
DOI: 10.1039/C4CE01411A
Citation: CrystEngComm, 2015,17, 383-394
  • Open access: Creative Commons BY license
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    Energetics, thermal isomerisation and photochemistry of the linkage-isomer system [Ni(Et4dien)(η2-O,ON)(η1-NO2)]

    J. M. Skelton, R. Crespo-Otero, L. E. Hatcher, S. C. Parker, P. R. Raithby and A. Walsh, CrystEngComm, 2015, 17, 383
    DOI: 10.1039/C4CE01411A

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