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

Research output: Contribution to journalArticle

7 Citations (Scopus)

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

Fingerprint

Photochemical reactions
Isomerization
linkages
Isomers
photochemical reactions
isomerization
isomers
Electron transitions
reaction time
Electronic structure
Density functional theory
Molecular dynamics
molecular dynamics
density functional theory
electronic structure
solid state
probes
Computer simulation
Hot Temperature
simulation

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Skelton, Jonathan M. ; Crespo-Otero, Rachel ; Hatcher, Lauren E. ; Parker, Stephen C. ; Raithby, Paul R. ; Walsh, Aron. / Energetics, thermal isomerisation and photochemistry of the linkage-isomer system [Ni(Et4dien)(η2-O,ON)(η1-NO2)]. In: CrystEngComm. 2015 ; Vol. 17, No. 2. pp. 383-394.
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Energetics, thermal isomerisation and photochemistry of the linkage-isomer system [Ni(Et4dien)(η2-O,ON)(η1-NO2)]. / Skelton, Jonathan M.; Crespo-Otero, Rachel; Hatcher, Lauren E.; Parker, Stephen C.; Raithby, Paul R.; Walsh, Aron.

In: CrystEngComm, Vol. 17, No. 2, 14.01.2015, p. 383-394.

Research output: Contribution to journalArticle

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