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Hexakis (propargyl-1H-tetrazole) Iron(II) X2 [X = BF4, ClO4]—Spin Switchable Complexes with Functionalization Potential and the Myth of the Explosive SCO Compound

Institute of Applied Synthetic Chemistry, Vienna University of Technology, Getreidemarkt 9/163-AC, A-1060 Vienna, Austria
Faculty of Geosciences, Geography and Astronomy, University of Vienna, Althanstraße 14 (UZA 2), A-1090 Vienna, Austria
Institute of Solid State Physics, Vienna University of Technology, Wiedner Hauptstraße 8-10/138, A-1040 Vienna, Austria
Authors to whom correspondence should be addressed.
Academic Editors: Guillem Aromí and José Antonio Real
Magnetochemistry 2016, 2(1), 12;
Received: 14 January 2016 / Revised: 2 February 2016 / Accepted: 14 February 2016 / Published: 26 February 2016
(This article belongs to the Special Issue Spin Crossover (SCO) Research)
PDF [4794 KB, uploaded 26 February 2016]


Spin crossover complexes with ligands suitable for further functionalization could allow for an easy access to multifunctional switchable materials. Within this context, we recently characterized the Fe(II) SCO complexes of propargyl-1H-tetrazole. Although the design of the ligand seems similar to the one of the well-known propyl-1H-tetrazole, the spin transition behavior is notably different. Both compounds reported herein feature a gradual spin transition with a T1/2 shifted to lower temperatures, compared to the more flexible propyl-ligand. Due to the potential instable structure of these compounds, especially of the perchlorate complex, we also investigated our compounds with regard to their sensitivity against thermal and mechanical stress. These experiments led to the conclusion that the proper handling includes no enhanced risk of explosive decomposition. View Full-Text
Keywords: spin crossover; iron; tetrazole; post-functionalization; DFT spin crossover; iron; tetrazole; post-functionalization; DFT

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Seifried, M.; Knoll, C.; Giester, G.; Reissner, M.; Müller, D.; Weinberger, P. Hexakis (propargyl-1H-tetrazole) Iron(II) X2 [X = BF4, ClO4]—Spin Switchable Complexes with Functionalization Potential and the Myth of the Explosive SCO Compound. Magnetochemistry 2016, 2, 12.

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