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Low Temperature Insights into the Crystal and Magnetic Structure of a Neutral Radical Ferromagnet

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2K_comm_14.pdf (695.32 KB)

Date

2021-09-16

Authors

Oakley, Richard
Robertson, Craig
Winter, Stephen
Howard, Judith
Probert, Michael

Journal Title

Journal ISSN

Volume Title

Publisher

Royal Society of Chemistry

Abstract

The crystal structure of the radical ferromagnet 1a at 2 K reveals a contraction in the unit cell c constant which, at the molecular level, translates into a decrease in slippage of the radical π-stacks and an increase in ferromagnetic exchange interactions along the stacking axis. The results of BS-DFT calculations using long-range corrected functionals are consistent with an overall ferromagnetic topology.

Description

Keywords

X-ray crystallography, low temperature, ferromagnetism, neutral radical, DFT calculations

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Citation

URI

https://doi.org/10.1039/D1CC03842G
 http://hdl.handle.net/10012/17584

Collections

Waterloo Research
Chemistry