Issue 2, 2015

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

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)]

Supplementary files

Article information

Article type
Paper
Submitted
08 júl. 2014
Accepted
21 ágú. 2014
First published
26 ágú. 2014
This article is Open Access
Creative Commons BY license

CrystEngComm, 2015,17, 383-394

Author version available

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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