6,6'-联茚并[1,2-]蒽：一种具有高双自由基特性的开壳层联芳基化合物。
6,6'-Biindeno[1,2-]anthracene: An Open-Shell Biaryl with High Diradical Character.
作者信息
Xu Xiushang, Takebayashi Satoshi, Hanayama Hiroki, Vasylevskyi Serhii, Onishi Takatsugu, Ohto Tatsuhiko, Tada Hirokazu, Narita Akimitsu
机构信息
Organic and Carbon Nanomaterials Unit, Okinawa Institute of Science and Technology Graduate University, 1919-1 Tancha, Onna-son, Kunigami-gun, Okinawa 904-0495, Japan.
Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany.
出版信息
J Am Chem Soc. 2023 Feb 13. doi: 10.1021/jacs.2c13890.
We report in situ generation of a 6,6'-biindeno[1,2-]anthracene (BIA) derivative as an open-shell biaryl with high diradical character, which could be identified by mass spectrometry, NMR spectroscopy, single-crystal X-ray analysis, UV-vis-NIR absorption spectroscopy, and electron paramagnetic resonance (EPR) spectroscopy. Theoretical calculations by various methods and variable-temperature EPR analyses were performed to tackle the elusive ground state of BIA diradical, suggesting a singlet ground state with a nearly degenerate triplet state. These results provide insight into the design of unique open-shell biaryls.
我们报道了一种6,6'-联茚并[1,2-]蒽（BIA）衍生物的原位生成，该衍生物是一种具有高双自由基特征的开壳双芳基化合物，可通过质谱、核磁共振光谱、单晶X射线分析、紫外-可见-近红外吸收光谱和电子顺磁共振（EPR）光谱进行鉴定。通过各种方法进行理论计算并进行变温EPR分析，以解决BIA双自由基难以捉摸的基态问题，结果表明其基态为单重态，三重态几乎简并。这些结果为独特的开壳双芳基化合物的设计提供了思路。
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