Helen E. Mason
Structural studies into the spin crossover behaviour of Fe(abpt)2(NCS)2 polymorphs B and D
Mason, Helen E.; Musselle-Sexton, Jake R.C.; Howard, Judith A.K.; Probert, Michael R.; Sparkes, Hazel A.
Authors
Jake R.C. Musselle-Sexton
Emeritus Professor Judith Howard j.a.k.howard@durham.ac.uk
Michael R. Probert
Hazel A. Sparkes
Abstract
The spin-crossover behaviour of [Fe(abpt)2(NCS)2] (abpt = 4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole) polymorphs B and D has been studied using single crystal X-ray diffraction to monitor changes in structural features. High pressure single crystal measurements on polymorph B showed that it underwent a monoclinic P21/n (Z′ = 0.5) to triclinic P-1 (Z′ = 2 × 0.5) phase transition between 11.5 and 13.5 kbar, at which point it also starts to undergo a thermally inaccessible spin crossover. In polymorph D which also crystallises in the mononclinic space group P21/n (Z′ = 2 × 0.5) one of the unique Fe centres undergoes a thermal spin transition. It also displays light-induced excited spin-state trapping (LIESST), and a structure has been obtained at 30 K through continuous irradiation with a 670 nm 5 mW CW laser. In addition high pressure single crystal measurements on polymorph D showed a stepped pressure induced spin transition. At ∼9.6 kbar one of the unique Fe centres had undergone a spin transition and by ∼15 kbar both of the unique Fe centres are shown to be essentially low spin, a situation that is thermally inaccessible. Crystallographic data were collected for both polymorphs using variable temperature or high pressure single crystal X-ray diffraction to allow changes in cell parameters, bond lengths and distortion parameters to be monitored for the spin crossover or phase transition.
Journal Article Type | Article |
---|---|
Acceptance Date | Jul 12, 2021 |
Online Publication Date | Jul 12, 2021 |
Publication Date | Aug 21, 2021 |
Deposit Date | Dec 17, 2021 |
Publicly Available Date | Dec 17, 2021 |
Journal | New Journal of Chemistry |
Print ISSN | 1144-0546 |
Electronic ISSN | 1369-9261 |
Publisher | Royal Society of Chemistry |
Peer Reviewed | Peer Reviewed |
Volume | 45 |
Issue | 31 |
Pages | 14014-14023 |
DOI | https://doi.org/10.1039/d1nj02607k |
Public URL | https://durham-repository.worktribe.com/output/1219299 |
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Publisher Licence URL
http://creativecommons.org/licenses/by-nc/3.0/
Copyright Statement
This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.
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