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A Magnetostructural Investigation of an Abrupt Spin Transition for 1-Phenyl-3-trifluoromethyl-1,4-dihydrobenzo[e][1,2,4]triazin-4-yl

Constantinides, Christos P., Berezin, Andrey A., Zissimou, Georgia A., Manoli, Maria, Leitus, Gregory M., Bendikov, Michael, Probert, Michael R., Rawson, Jeremy M. and Koutentis, Panayiotis A. 2014. A Magnetostructural Investigation of an Abrupt Spin Transition for 1-Phenyl-3-trifluoromethyl-1,4-dihydrobenzo[e][1,2,4]triazin-4-yl. Journal of the American Chemical Society 136 (34) , pp. 11906-11909. 10.1021/ja5063746

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Abstract

1-Phenyl-3-trifluoromethyl-1,4-dihydrobenzo[e][1,2,4]triazin-4-yl is the first example of a hydrazyl radical that shows a reversible sharp spin transition fully completed within 5(1) K. The nominally first-order transition takes place at ca. 58(2) K and proceeds via subtle changes of intra- and interstack interactions between two similar structural phases. The low-temperature phase (5–60 K) is diamagnetic and has a singlet ground state (2Jexp = −166.8 cm–1, gsolid = 2.0042, ρ = 0.2%) stemming from a multicenter two-electron interaction. The high-temperature phase (60–300 K) is paramagnetic as a result of noninteracting S = 1/2 spins arising from weakly bound dimers.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Publisher: American Chemical Society
ISSN: 0002-7863
Last Modified: 20 Jan 2020 15:00
URI: http://orca-mwe.cf.ac.uk/id/eprint/128740

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