3,3′,3’’-(Benzene-1,3,5-triyl)tris(1-phenyl-1H-benzo[e][1,2,4]triazin-4-yl): A C3 symmetrical Blatter-type triradical

3,3′,3’’-(Benzene-1,3,5-triyl)tris(1-phenyl-1H-benzo[e][1,2,4]triazin-4-yl): A C3 symmetrical Blatter-type triradical

A C3 symmetrical, star-shaped, 1,2,4-benzotriazin-4-yl triradical has been prepared and characterized by X–ray, EPR, CV, UV–vis, FTIR spectroscopy and mass spectrometry. Further details regarding its structure have been deduced via computational methods [DFT/UB3LYP/6-31G (2d,p)]. The 1,2,4-benzotria...

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Veröffentlicht in:Tetrahedron 2020-04, Vol.76 (15), p.131077, Article 131077
Hauptverfasser: Zissimou, Georgia A., Berezin, Andrey A., Manoli, Maria, Nicolaides, Constantinos, Trypiniotis, Theodossis, Koutentis, Panayiotis A.
Format: Artikel
Sprache:eng
Schlagworte:
Benzotriazine
Blatter radical
Cyclodehydration
Heterocycle
Polyradical
Triradical
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Zusammenfassung:A C3 symmetrical, star-shaped, 1,2,4-benzotriazin-4-yl triradical has been prepared and characterized by X–ray, EPR, CV, UV–vis, FTIR spectroscopy and mass spectrometry. Further details regarding its structure have been deduced via computational methods [DFT/UB3LYP/6-31G (2d,p)]. The 1,2,4-benzotriazin-4-yl triradical has a quartet ground state with three unpaired electrons delocalized over three independent benzotriazinyl moieties. The computationally determined doublet-quartet energy gap ΔED-Q is 0.109 kcal mol−1. [Display omitted]
ISSN:0040-4020
1464-5416
DOI:10.1016/j.tet.2020.131077