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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

Lookup NU author(s): Professor Mike ProbertORCiD


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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 (2J(exp) = -166.8 cm(-1), g(solid) = 2.0042, rho = 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.

Publication metadata

Author(s): Constantinides CP, Berezin AA, Zissimou GA, Manoli M, Leitus GM, Bendikov M, Probert MR, Rawson JM, Koutentis PA

Publication type: Article

Publication status: Published

Journal: Journal of the American Chemical Society

Year: 2014

Volume: 136

Issue: 34

Pages: 11906-11909

Print publication date: 27/08/2014

Online publication date: 05/08/2014

Acceptance date: 25/06/2014

ISSN (print): 0002-7863

ISSN (electronic): 1520-5126

Publisher: American Chemical Society


DOI: 10.1021/ja5063746


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