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

doi:10.1039/c4ce01411a

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^*

^*Corresponding author for this work

University of Bath

Research output: Contribution to journal › Article › peer-review

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. This journal is

Original language	English
Pages (from-to)	383-394
Number of pages	12
Journal	CrystEngComm
Volume	17
Issue number	2
DOIs	https://doi.org/10.1039/c4ce01411a
Publication status	Published - 26 Aug 2014

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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. This journal is",

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T1 - Energetics, thermal isomerisation and photochemistry of the linkage-isomer system [Ni(Et4dien)(η2-O,ON)(η1-NO2)]

AU - Skelton, Jonathan M.

AU - Crespo-Otero, Rachel

AU - Hatcher, Lauren E.

AU - Parker, Stephen C.

AU - Raithby, Paul R.

AU - Walsh, Aron

PY - 2014/8/26

Y1 - 2014/8/26

N2 - 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. This journal is

AB - 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. This journal is

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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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