Skelton, Jonathan M., Crespo-Otero, Rachel, Hatcher, Lauren E.  ORCID: https://orcid.org/0000-0002-1549-9727, Parker, Stephen C., Raithby, Paul R. and Walsh, Aron
2015.
Energetics, thermal isomerisation and photochemistry of the linkage-isomer system [Ni(Et4dien)(η2-O,ON)(η1-NO2)].
CrystEngComm
17
(2)
10.1039/C4CE01411A
|
Preview |
PDF
- Published Version
Available under License Creative Commons Attribution. Download (2MB) | Preview |
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.
| Item Type: | Article |
|---|---|
| Date Type: | Publication |
| Status: | Published |
| Schools: | Schools > Chemistry |
| Publisher: | Royal Society of Chemistry |
| ISSN: | 1466-8033 |
| Date of First Compliant Deposit: | 18 March 2020 |
| Date of Acceptance: | 21 August 2014 |
| Last Modified: | 03 May 2023 07:24 |
| URI: | https://orca.cardiff.ac.uk/id/eprint/130482 |
Citation Data
Cited 15 times in Scopus. View in Scopus. Powered By Scopus® Data
Actions (repository staff only)
 |
Edit Item |
Dimensions
Dimensions