A magnetostructural investigation of an abrupt spin transition for 1-phenyl-3-trifluoromethyl-1,4-dihydrobenzo[e][1,2,4]triazin-4-yl

Christos P. Constantinides; Andrey A. Berezin; Georgia A. Zissimou; Maria Manoli; Gregory M. Leitus; Michael Bendikov; Michael R. Probert; Jeremy M. Rawson; Panayiotis A. Koutentis

doi:10.1021/ja5063746

A magnetostructural investigation of an abrupt spin transition for 1-phenyl-3-trifluoromethyl-1,4-dihydrobenzo[e][1,2,4]triazin-4-yl

Christos P. Constantinides, Andrey A. Berezin, Georgia A. Zissimou, Maria Manoli, Gregory M. Leitus, Michael Bendikov, Michael R. Probert, Jeremy M. Rawson, Panayiotis A. Koutentis

Weizmann Institute of Science, Israel

Research output: Contribution to journal › Article

37 Citations (Scopus)

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 (2J_exp = -166.8 cm^-1, g_solid = 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.

Original language	English
Pages (from-to)	11906-11909
Number of pages	4
Journal	Journal of the American Chemical Society
Volume	136
Issue number	34
DOIs	https://doi.org/10.1021/ja5063746
Publication status	Published - Jan 1 2014

ASJC Scopus subject areas

Catalysis
Chemistry(all)
Biochemistry
Colloid and Surface Chemistry

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10.1021/ja5063746

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Constantinides, C. P., Berezin, A. A., Zissimou, G. A., Manoli, M., Leitus, G. M., Bendikov, M., Probert, M. R., Rawson, J. M., & Koutentis, P. 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), 11906-11909. https://doi.org/10.1021/ja5063746

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.; Koutentis, Panayiotis A.

In: Journal of the American Chemical Society, Vol. 136, No. 34, 01.01.2014, p. 11906-11909.

Research output: Contribution to journal › Article

Constantinides, CP, Berezin, AA, Zissimou, GA, Manoli, M, Leitus, GM, Bendikov, M, Probert, MR, Rawson, JM & Koutentis, PA 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, vol. 136, no. 34, pp. 11906-11909. https://doi.org/10.1021/ja5063746

Constantinides, Christos P. ; Berezin, Andrey A. ; Zissimou, Georgia A. ; Manoli, Maria ; Leitus, Gregory M. ; Bendikov, Michael ; Probert, Michael R. ; Rawson, Jeremy M. ; Koutentis, Panayiotis A. / A magnetostructural investigation of an abrupt spin transition for 1-phenyl-3-trifluoromethyl-1,4-dihydrobenzo[e][1,2,4]triazin-4-yl. In: Journal of the American Chemical Society. 2014 ; Vol. 136, No. 34. pp. 11906-11909.

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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.",

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AU - Berezin, Andrey A.

AU - Zissimou, Georgia A.

AU - Manoli, Maria

AU - Leitus, Gregory M.

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AU - Probert, Michael R.

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AU - Koutentis, Panayiotis A.

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AB - 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.

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