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

Jonathan M. Skelton, Rachel Crespo-Otero, Lauren E. Hatcher, Stephen C. Parker, Paul R. Raithby, Aron Walsh

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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 languageEnglish
Pages (from-to)383-394
Number of pages12
JournalCrystEngComm
Volume17
Issue number2
Early online date26 Aug 2014
DOIs
Publication statusPublished - 14 Jan 2015

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