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Molecules 2018, 23(2), 371; https://doi.org/10.3390/molecules23020371

Synthesis and Magnetic Properties of Stable Radical Derivatives Carrying a Phenylacetylene Unit

Department of Applied Chemistry, Faculty of Science and Technology, Keio University, Yokohama 223-8522, Japan
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Received: 6 January 2018 / Revised: 3 February 2018 / Accepted: 7 February 2018 / Published: 9 February 2018
(This article belongs to the Section Physical Chemistry)
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Abstract

A nitronyl nitroxide derivative, 2-phenylethynyl-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-1-oxyl-3-oxide (1), and two verdazyl derivatives carrying a phenylacetylene unit, 1,5-diphenyl-3-phenylethynyl-6-oxo-1,2,4,5-tetrazin-2-yl (2) and 1,5-diisopropyl-3-phenylethynyl-6-oxo-1,2,4,5-tetrazin-2-yl (3), were synthesized and their packing structures were studied by X-ray crystallographic analysis and magnetically characterized in the solid state. While 1 and 3 had an isolated doublet spin state, 2 formed an antiferromagnetically coupled pair (2J/kB = −118 K). Density functional theory (DFT) calculations reveal that the spin density polarized in the phenyl group decreases as the dihedral angle between the phenyl ring and radical plane increases. View Full-Text
Keywords: stable radical; phenylacetylene; nitronyl nitroxide; verdazyl; magnetic property; computational analysis stable radical; phenylacetylene; nitronyl nitroxide; verdazyl; magnetic property; computational analysis
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Miyashiro, S.; Ishii, T.; Miura, Y.; Yoshioka, N. Synthesis and Magnetic Properties of Stable Radical Derivatives Carrying a Phenylacetylene Unit. Molecules 2018, 23, 371.

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