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

Research output: Contribution to journalArticle

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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.

Original languageEnglish
Pages (from-to)11906-11909
Number of pages4
JournalJournal of the American Chemical Society
Volume136
Issue number34
DOIs
Publication statusPublished - 2014

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Temperature
Dimers
Ground state
Electrons

ASJC Scopus subject areas

  • Chemistry(all)
  • Catalysis
  • Biochemistry
  • Colloid and Surface Chemistry

Cite this

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, 2014, p. 11906-11909.

Research output: Contribution to journalArticle

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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AU - Berezin, Andrey A.

AU - Zissimou, Georgia A.

AU - Manoli, Maria

AU - Leitus, Gregory M.

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AU - Probert, Michael R.

AU - Rawson, Jeremy M.

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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