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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
Tetrahedron ( IF 2.1 ) Pub Date : 2020-02-28 , DOI: 10.1016/j.tet.2020.131077 Georgia A. Zissimou , Andrey A. Berezin , Maria Manoli , Constantinos Nicolaides , Theodossis Trypiniotis , Panayiotis A. Koutentis
中文翻译:
3,3',3''-(苯-1,3,5-三基)三(1-苯基-1 H-苯并[ e ] [1,2,4]三嗪-4-基):对称的C3布拉特型三基
更新日期:2020-03-02
Tetrahedron ( IF 2.1 ) Pub Date : 2020-02-28 , DOI: 10.1016/j.tet.2020.131077 Georgia A. Zissimou , Andrey A. Berezin , Maria Manoli , Constantinos Nicolaides , Theodossis Trypiniotis , Panayiotis A. Koutentis
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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.
中文翻译:
![](https://scdn.x-mol.com/jcss/images/paperTranslation.png)
3,3',3''-(苯-1,3,5-三基)三(1-苯基-1 H-苯并[ e ] [1,2,4]三嗪-4-基):对称的C3布拉特型三基
制备了C3对称的星形1,2,4-苯并三嗪-4-基三自由基,并通过X射线,EPR,CV,UV-vis,FTIR光谱和质谱进行了表征。有关其结构的更多详细信息,已通过计算方法[DFT / UB3LYP / 6-31G(2d,p)]得出。1,2,4-苯并三嗪-4-基三自由基具有四重基态,其中三个未配对电子在三个独立的苯并三嗪基部分上离域。计算确定的二重态-四重态能隙ΔE D-Q为0.109 kcal mol -1。